15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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

C114H69N9O3 — CID 158409644

About 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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 158409644) has the molecular formula C114H69N9O3 and a molecular weight of 1612.87 g/mol. Its IUPAC name is 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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: 158409644
• Molecular Formula: C114H69N9O3
• Molecular Weight: 1612.87 g/mol
• Exact Mass: 1611.55
• IUPAC Name: 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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.[C-]#[N+]c1ccc2c(=O)n3c4cc(-c5ccccc5)cc(-c5ccccc5)c4nc3c3ccc(-c4ccccc4C)c1c23
• InChI: InChI=1S/3C38H23N3O/c1-23-11-9-10-16-27(23)28-17-18-29-34-30(19-20-32(39-2)35(28)34)38(42)41-33-22-26(24-12-5-3-6-13-24)21-31(36(33)40-37(29)41)25-14-7-4-8-15-25;1-23-10-8-9-15-28(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/h3-22H,1H3;2*2-21H,1H3
• InChIKey: GZDHREWQJZGOQE-UHFFFAOYSA-N
• XLogP: 27.00
• TPSA: 155.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.87
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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 158409644) is 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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.[C-]#[N+]c1ccc2c(=O)n3c4cc(-c5ccccc5)cc(-c5ccccc5)c4nc3c3ccc(-c4ccccc4C)c1c23.

What is the InChIKey of 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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 GZDHREWQJZGOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C38H23N3O/c1-23-11-9-10-16-27(23)28-17-18-29-34-30(19-20-32(39-2)35(28)34)38(42)41-33-22-26(24-12-5-3-6-13-24)21-31(36(33)40-37(29)41)25-14-7-4-8-15-25;1-23-10-8-9-15-28(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/h3-22H,1H3;2*2-21H,1H3.

What are the key properties of 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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 1612.87 g/mol, XLogP of 27.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-isocyano-17-(2-methylphenyl)-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-nonaen-11-one;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 158409644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).