13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C82H54IrN4-2 — CID 157290679

About 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 157290679) has the molecular formula C82H54IrN4-2 and a molecular weight of 1287.58 g/mol. Its IUPAC name is 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 157290679
• Molecular Formula: C82H54IrN4-2
• Molecular Weight: 1287.58 g/mol
• Exact Mass: 1287.40
• IUPAC Name: 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2-n2c3ccc(-c4cc[c-]c(-c5nccc6ccccc56)c4)cc3c3cccc1c32.[Ir].[c-]1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)cc1-c1ccc2ccccc2n1
• InChI: InChI=1S/C46H29N2.C36H25N2.Ir/c1-3-16-35(17-4-1)46(36-18-5-2-6-19-36)39-21-8-10-24-44(39)48-43-28-26-33(30-38(43)37-20-12-22-40(46)45(37)48)32-14-11-15-34(29-32)42-27-25-31-13-7-9-23-41(31)47-42;1-36(2)30-14-5-6-16-33(30)38-32-18-17-25(22-29(32)28-13-8-15-31(36)35(28)38)24-10-7-11-26(21-24)34-27-12-4-3-9-23(27)19-20-37-34;/h1-14,16-30H;3-10,12-22H,1-2H3;/q2*-1
• InChIKey: WEJLUQXVXRWLGN-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.58
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 157290679) is 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ccc(-c4cc[c-]c(-c5nccc6ccccc56)c4)cc3c3cccc1c32.[Ir].[c-]1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)cc1-c1ccc2ccccc2n1.

What is the InChIKey of 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is WEJLUQXVXRWLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N2.C36H25N2.Ir/c1-3-16-35(17-4-1)46(36-18-5-2-6-19-36)39-21-8-10-24-44(39)48-43-28-26-33(30-38(43)37-20-12-22-40(46)45(37)48)32-14-11-15-34(29-32)42-27-25-31-13-7-9-23-41(31)47-42;1-36(2)30-14-5-6-16-33(30)38-32-18-17-25(22-29(32)28-13-8-15-31(36)35(28)38)24-10-7-11-26(21-24)34-27-12-4-3-9-23(27)19-20-37-34;/h1-14,16-30H;3-10,12-22H,1-2H3;/q2*-1;.

What are the key properties of 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 1287.58 g/mol, XLogP of 20.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 157290679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).