4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile

C37H21N3O — CID 154620524

About 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile

4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile (PubChem CID 154620524) has the molecular formula C37H21N3O and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile
• PubChem CID: 154620524
• Molecular Formula: C37H21N3O
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(=O)n4c5cc(-c6ccccc6)cc(-c6ccccc6)c5nc4c4cccc2c34)cc1
• InChI: InChI=1S/C37H21N3O/c38-22-23-14-16-26(17-15-23)28-18-19-31-34-29(28)12-7-13-30(34)36-39-35-32(25-10-5-2-6-11-25)20-27(24-8-3-1-4-9-24)21-33(35)40(36)37(31)41/h1-21H
• InChIKey: GJLMURGVRIUDIC-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 58.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile?

The IUPAC name of 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile (CID 154620524) is 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile.

What is the SMILES notation for 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile?

The canonical SMILES for 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(=O)n4c5cc(-c6ccccc6)cc(-c6ccccc6)c5nc4c4cccc2c34)cc1.

What is the InChIKey of 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile?

The InChIKey is GJLMURGVRIUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3O/c38-22-23-14-16-26(17-15-23)28-18-19-31-34-29(28)12-7-13-30(34)36-39-35-32(25-10-5-2-6-11-25)20-27(24-8-3-1-4-9-24)21-33(35)40(36)37(31)41/h1-21H.

What are the key properties of 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile?

4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile has a molecular weight of 523.60 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile is sourced from PubChem (CID 154620524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).