5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide

C58H53IrN4 — CID 171438390

IUPAC5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide
SMILESCc1c[c-]c(-c2ccc(CCc3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(C4CCC(C)(C)CC4)c3)cn2)cc1.[Ir+3].[c-]1cccc2c3ccccc3n(-c3ccccn3)c12
InChIInChI=1S/C41H42N2.C17H11N2.Ir/c1-30-7-16-36(17-8-30)40-20-15-32(29-43-40)10-12-34-26-33(27-38(28-34)35-21-23-41(2,3)24-22-35)11-9-31-13-18-37(19-14-31)39-6-4-5-25-42-39;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h4-8,13-16,18,20,25-29,35H,9-12,21-24H2,1-3H3;1-9,11-12H;/q-2;-1;+3
InChIKeyOMLWFKSNAIASMV-UHFFFAOYSA-N
MW998.31 g/mol
LogP13.95
Rot. Bonds10

About 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide

5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide (PubChem CID 171438390) has the molecular formula C58H53IrN4 and a molecular weight of 998.31 g/mol. Its IUPAC name is 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide.

Molecular Properties

Compound Name5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide
PubChem CID171438390
Molecular FormulaC58H53IrN4
Molecular Weight998.31 g/mol
Exact Mass998.39
IUPAC Name5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide
SMILESCc1c[c-]c(-c2ccc(CCc3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(C4CCC(C)(C)CC4)c3)cn2)cc1.[Ir+3].[c-]1cccc2c3ccccc3n(-c3ccccn3)c12
InChIInChI=1S/C41H42N2.C17H11N2.Ir/c1-30-7-16-36(17-8-30)40-20-15-32(29-43-40)10-12-34-26-33(27-38(28-34)35-21-23-41(2,3)24-22-35)11-9-31-13-18-37(19-14-31)39-6-4-5-25-42-39;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h4-8,13-16,18,20,25-29,35H,9-12,21-24H2,1-3H3;1-9,11-12H;/q-2;-1;+3
InChIKeyOMLWFKSNAIASMV-UHFFFAOYSA-N
XLogP13.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.31
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide with MolForge

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Related Compounds

5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+)
CID 171438369
2-(4-methylbenzene-6-id-1-yl)pyridine;9-phenyl-1H-carbazol-1-ide;platinum
CID 171732600
iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
CID 165149589
2-(4-fluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]-5-[2-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;iridium(3+)
CID 59657006
2-(4-fluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]-5-[2-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;rhodium(3+)
CID 59656998
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
CID 171438346
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-4-fluorophenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-phenylpyrido[4,3-b]indole;iridium(3+)
CID 165148907
9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide
CID 155607567
iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine
CID 170925036
[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
CID 164706399

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide?
The IUPAC name of 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide (CID 171438390) is 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide.
What is the SMILES notation for 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide?
The canonical SMILES for 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide is Cc1c[c-]c(-c2ccc(CCc3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(C4CCC(C)(C)CC4)c3)cn2)cc1.[Ir+3].[c-]1cccc2c3ccccc3n(-c3ccccn3)c12.
What is the InChIKey of 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide?
The InChIKey is OMLWFKSNAIASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2.C17H11N2.Ir/c1-30-7-16-36(17-8-30)40-20-15-32(29-43-40)10-12-34-26-33(27-38(28-34)35-21-23-41(2,3)24-22-35)11-9-31-13-18-37(19-14-31)39-6-4-5-25-42-39;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h4-8,13-16,18,20,25-29,35H,9-12,21-24H2,1-3H3;1-9,11-12H;/q-2;-1;+3.
What are the key properties of 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide?
5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide has a molecular weight of 998.31 g/mol, XLogP of 13.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4,4-dimethylcyclohexyl)-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]ethyl]-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);9-pyridin-2-yl-1H-carbazol-1-ide is sourced from PubChem (CID 171438390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).