15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile

C76H46N6O2 — CID 161117628

About 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile

15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile (PubChem CID 161117628) has the molecular formula C76H46N6O2 and a molecular weight of 1075.24 g/mol. Its IUPAC name is 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile.

Molecular Properties

• Compound Name: 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile
• PubChem CID: 161117628
• Molecular Formula: C76H46N6O2
• Molecular Weight: 1075.24 g/mol
• Exact Mass: 1074.37
• IUPAC Name: 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile
• SMILES: Cc1ccccc1-c1ccc2c(=O)n3c(nc4cc(-c5ccccc5)cc(-c5ccccc5)c43)c3ccc(C#N)c1c23.Cc1ccccc1-c1ccc2c(=O)n3c4cc(-c5ccccc5)cc(-c5ccccc5)c4nc3c3ccc(C#N)c1c23
• InChI: InChI=1S/2C38H23N3O/c1-23-10-8-9-15-28(23)29-18-19-31-35-30(17-16-26(22-39)34(29)35)37-40-36-32(25-13-6-3-7-14-25)20-27(24-11-4-2-5-12-24)21-33(36)41(37)38(31)42;1-23-10-8-9-15-28(23)29-18-19-31-35-30(17-16-26(22-39)34(29)35)37-40-33-21-27(24-11-4-2-5-12-24)20-32(25-13-6-3-7-14-25)36(33)41(37)38(31)42/h2*2-21H,1H3
• InChIKey: UKNHSFJQNHFLQV-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 116.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.24
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile?

The IUPAC name of 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile (CID 161117628) is 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile.

What is the SMILES notation for 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile?

The canonical SMILES for 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile is Cc1ccccc1-c1ccc2c(=O)n3c(nc4cc(-c5ccccc5)cc(-c5ccccc5)c43)c3ccc(C#N)c1c23.Cc1ccccc1-c1ccc2c(=O)n3c4cc(-c5ccccc5)cc(-c5ccccc5)c4nc3c3ccc(C#N)c1c23.

What is the InChIKey of 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile?

The InChIKey is UKNHSFJQNHFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H23N3O/c1-23-10-8-9-15-28(23)29-18-19-31-35-30(17-16-26(22-39)34(29)35)37-40-36-32(25-13-6-3-7-14-25)20-27(24-11-4-2-5-12-24)21-33(36)41(37)38(31)42;1-23-10-8-9-15-28(23)29-18-19-31-35-30(17-16-26(22-39)34(29)35)37-40-33-21-27(24-11-4-2-5-12-24)20-32(25-13-6-3-7-14-25)36(33)41(37)38(31)42/h2*2-21H,1H3.

What are the key properties of 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile?

15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile has a molecular weight of 1075.24 g/mol, XLogP of 17.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile is sourced from PubChem (CID 161117628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).