2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine

C38H38IrN2-2 — CID 140735181

IUPAC2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
SMILESCc1cc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)ncc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H30N.C11H8N.Ir/c1-18-15-24(28-17-21(18)19-11-9-8-10-12-19)20-13-14-22-23(16-20)26(4,5)27(6,7)25(22,2)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-17H,1-7H3;1-6,8-9H;/q2*-1;
InChIKeyYQROTTROHSKKEI-UHFFFAOYSA-N
MW714.95 g/mol
LogP9.67
Rot. Bonds3

About 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine

2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine (PubChem CID 140735181) has the molecular formula C38H38IrN2-2 and a molecular weight of 714.95 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
PubChem CID140735181
Molecular FormulaC38H38IrN2-2
Molecular Weight714.95 g/mol
Exact Mass715.27
IUPAC Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
SMILESCc1cc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)ncc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H30N.C11H8N.Ir/c1-18-15-24(28-17-21(18)19-11-9-8-10-12-19)20-13-14-22-23(16-20)26(4,5)27(6,7)25(22,2)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-17H,1-7H3;1-6,8-9H;/q2*-1;
InChIKeyYQROTTROHSKKEI-UHFFFAOYSA-N
XLogP9.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine (CID 140735181) is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine is Cc1cc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)ncc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
The InChIKey is YQROTTROHSKKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N.C11H8N.Ir/c1-18-15-24(28-17-21(18)19-11-9-8-10-12-19)20-13-14-22-23(16-20)26(4,5)27(6,7)25(22,2)3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-12,14-17H,1-7H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine?
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine has a molecular weight of 714.95 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 140735181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).