Molecule:100934: Difference between revisions

InChI	1S/3C11H8N.Ir/c31-2-6-10(7-3-1)11-8-4-5-9-12-11;/h31-6,8-9H;
InChI-Key	QKBWDYLFYVXTGE-UHFFFAOYSA-N
SMILES	C1C=CN2~[Ir]3(~N4C(C5C3=CC=CC=5)=CC=CC=4)3(~N4C(C5C3=CC=CC=5)=CC=CC=4)C3=CC=CC=C3C=2C=1

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	n/a
Trivialname	n/a
Exact mass	655.159949168
Molecular formula	C33H24IrN3
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 12:19, 10 May 2024

‎

100934

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‎

@@ Line 2: / Line 2: @@
 |trivialname=
 |abbrev=
-|molecularFormula=
+|molecularFormula=C<sub>33</sub>H<sub>24</sub>IrN<sub>3</sub>
-|molecularMass=
+|molecularMass=655.159949168
 |synonyms=
 |hasVendors=
 |moleculeKey=QKBWDYLFYVXTGE-UHFFFAOYSA-N
 |molOrRxn=
-|smiles=
+  -INDIGO-05102413182D
-|inchi=
+  0  0  0  0  0  0  0  0  0  0 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 37 45 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 6.70037 -3.65079 0.0 0
+M  V30 2 C 7.56594 -5.14904 0.0 0
+M  V30 3 C 7.56687 -4.1514 0.0 0
+M  V30 4 N 6.6991 -5.64951 0.0 0
+M  V30 5 C 5.83006 -4.15327 0.0 0
+M  V30 6 C 5.83586 -5.15333 0.0 0
+M  V30 7 C 8.43174 -5.64944 0.0 0
+M  V30 8 C 10.162 -5.6478 0.0 0
+M  V30 9 C 9.29819 -5.14875 0.0 0
+M  V30 10 C 10.1627 -6.64874 0.0 0
+M  V30 11 C 8.43241 -6.65439 0.0 0
+M  V30 12 C 9.30171 -7.14882 0.0 0
+M  V30 13 N 8.13485 -8.07507 0.0 0
+M  V30 14 C 9.86515 -8.07459 0.0 0
+M  V30 15 C 9.00164 -7.57497 0.0 0
+M  V30 16 C 9.86515 -9.07553 0.0 0
+M  V30 17 C 8.13485 -9.08002 0.0 0
+M  V30 18 C 9.00382 -9.57503 0.0 0
+M  V30 19 C 7.27028 -9.58253 0.0 0
+M  V30 20 C 6.40655 -11.0818 0.0 0
+M  V30 21 C 7.27066 -10.5832 0.0 0
+M  V30 22 C 5.53937 -10.5819 0.0 0
+M  V30 23 C 6.39963 -9.08064 0.0 0
+M  V30 24 C 5.53679 -9.58626 0.0 0
+M  V30 25 C 3.25985 -8.32507 0.0 0
+M  V30 26 N 4.99015 -8.32459 0.0 0
+M  V30 27 C 4.12664 -7.82497 0.0 0
+M  V30 28 C 4.99015 -9.32553 0.0 0
+M  V30 29 C 3.25985 -9.33002 0.0 0
+M  V30 30 C 4.12882 -9.82503 0.0 0
+M  V30 31 C 4.12725 -6.82497 0.0 0
+M  V30 32 C 3.26067 -5.32731 0.0 0
+M  V30 33 C 3.26041 -6.32494 0.0 0
+M  V30 34 C 4.12718 -4.82625 0.0 0
+M  V30 35 C 4.99722 -6.32191 0.0 0
+M  V30 36 C 4.99076 -5.32186 0.0 0
+M  V30 37 Ir 6.375 -7.4 0.0 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 3 1
+M  V30 2 2 4 2
+M  V30 3 1 1 5
+M  V30 4 1 2 3
+M  V30 5 2 5 6
+M  V30 6 1 6 4
+M  V30 7 1 2 7
+M  V30 8 2 9 7
+M  V30 9 2 10 8
+M  V30 10 1 7 11
+M  V30 11 1 8 9
+M  V30 12 2 11 12
+M  V30 13 1 12 10
+M  V30 14 2 15 13
+M  V30 15 2 16 14
+M  V30 16 1 13 17
+M  V30 17 1 14 15
+M  V30 18 2 17 18
+M  V30 19 1 18 16
+M  V30 20 1 17 19
+M  V30 21 2 21 19
+M  V30 22 2 22 20
+M  V30 23 1 19 23
+M  V30 24 1 20 21
+M  V30 25 2 23 24
+M  V30 26 1 24 22
+M  V30 27 2 27 25
+M  V30 28 2 28 26
+M  V30 29 1 25 29
+M  V30 30 1 26 27
+M  V30 31 2 29 30
+M  V30 32 1 30 28
+M  V30 33 1 27 31
+M  V30 34 2 33 31
+M  V30 35 2 34 32
+M  V30 36 1 31 35
+M  V30 37 1 32 33
+M  V30 38 2 35 36
+M  V30 39 1 36 34
+M  V30 40 1 35 37
+M  V30 41 1 23 37
+M  V30 42 1 37 11
+M  V30 43 8 26 37
+M  V30 44 8 4 37
+M  V30 45 8 37 13
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+|smiles=C1C=CN2~[Ir]3(~N4C(C5C3=CC=CC=5)=CC=CC=4)3(~N4C(C5C3=CC=CC=5)=CC=CC=4)C3=CC=CC=C3C=2C=1
+|inchi=1S/3C11H8N.Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3*1-6,8-9H;
 |inchikey=QKBWDYLFYVXTGE-UHFFFAOYSA-N
 |width=300px

Molecule:100934: Difference between revisions

Latest revision as of 12:19, 10 May 2024

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