2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium

C47H54IrN2-2 — CID 140735158

IUPAC2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium
SMILESCC1(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1(C)C.Cc1ccccc1-c1ccc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)nc1.[Ir]
InChIInChI=1S/C27H30N.C20H24N.Ir/c1-18-10-8-9-11-21(18)20-13-15-24(28-17-20)19-12-14-22-23(16-19)26(4,5)27(6,7)25(22,2)3;1-18(2)15-11-10-14(17-9-7-8-12-21-17)13-16(15)19(3,4)20(18,5)6;/h8-11,13-17H,1-7H3;7-9,11-13H,1-6H3;/q2*-1;
InChIKeyDXZBFSZRALYOKP-UHFFFAOYSA-N
MW839.18 g/mol
LogP12.26
Rot. Bonds3

About 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium

2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium (PubChem CID 140735158) has the molecular formula C47H54IrN2-2 and a molecular weight of 839.18 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium
PubChem CID140735158
Molecular FormulaC47H54IrN2-2
Molecular Weight839.18 g/mol
Exact Mass839.39
IUPAC Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium
SMILESCC1(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1(C)C.Cc1ccccc1-c1ccc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)nc1.[Ir]
InChIInChI=1S/C27H30N.C20H24N.Ir/c1-18-10-8-9-11-21(18)20-13-15-24(28-17-20)19-12-14-22-23(16-19)26(4,5)27(6,7)25(22,2)3;1-18(2)15-11-10-14(17-9-7-8-12-21-17)13-16(15)19(3,4)20(18,5)6;/h8-11,13-17H,1-7H3;7-9,11-13H,1-6H3;/q2*-1;
InChIKeyDXZBFSZRALYOKP-UHFFFAOYSA-N
XLogP12.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.18
LogP ≤ 512.26
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)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium?
The IUPAC name of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium (CID 140735158) is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium.
What is the SMILES notation for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium?
The canonical SMILES for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium is CC1(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1(C)C.Cc1ccccc1-c1ccc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)nc1.[Ir].
What is the InChIKey of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium?
The InChIKey is DXZBFSZRALYOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N.C20H24N.Ir/c1-18-10-8-9-11-21(18)20-13-15-24(28-17-20)19-12-14-22-23(16-19)26(4,5)27(6,7)25(22,2)3;1-18(2)15-11-10-14(17-9-7-8-12-21-17)13-16(15)19(3,4)20(18,5)6;/h8-11,13-17H,1-7H3;7-9,11-13H,1-6H3;/q2*-1;.
What are the key properties of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium?
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium has a molecular weight of 839.18 g/mol, XLogP of 12.26, 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)-5-(2-methylphenyl)pyridine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium is sourced from PubChem (CID 140735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).