5,7-bis(4-ethenylphenyl)-17-phenyl-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

C40H26N2O — CID 142620415

About 5,7-bis(4-ethenylphenyl)-17-phenyl-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

5,7-bis(4-ethenylphenyl)-17-phenyl-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 (PubChem CID 142620415) has the molecular formula C40H26N2O and a molecular weight of 550.66 g/mol. Its IUPAC name is 5,7-bis(4-ethenylphenyl)-17-phenyl-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.

Molecular Properties

• Compound Name: 5,7-bis(4-ethenylphenyl)-17-phenyl-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
• PubChem CID: 142620415
• Molecular Formula: C40H26N2O
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.20
• IUPAC Name: 5,7-bis(4-ethenylphenyl)-17-phenyl-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
• SMILES: C=Cc1ccc(-c2cc(-c3ccc(C=C)cc3)c3nc4c5ccc(-c6ccccc6)c6cccc(c(=O)n4c3c2)c65)cc1
• InChI: InChI=1S/C40H26N2O/c1-3-25-13-17-27(18-14-25)30-23-35(29-19-15-26(4-2)16-20-29)38-36(24-30)42-39(41-38)33-22-21-31(28-9-6-5-7-10-28)32-11-8-12-34(37(32)33)40(42)43/h3-24H,1-2H2
• InChIKey: LADDYUYPOQNPDP-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-ethenylphenyl)-17-phenyl-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?

The IUPAC name of 5,7-bis(4-ethenylphenyl)-17-phenyl-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 (CID 142620415) is 5,7-bis(4-ethenylphenyl)-17-phenyl-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.

What is the SMILES notation for 5,7-bis(4-ethenylphenyl)-17-phenyl-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?

The canonical SMILES for 5,7-bis(4-ethenylphenyl)-17-phenyl-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 is C=Cc1ccc(-c2cc(-c3ccc(C=C)cc3)c3nc4c5ccc(-c6ccccc6)c6cccc(c(=O)n4c3c2)c65)cc1.

What is the InChIKey of 5,7-bis(4-ethenylphenyl)-17-phenyl-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?

The InChIKey is LADDYUYPOQNPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O/c1-3-25-13-17-27(18-14-25)30-23-35(29-19-15-26(4-2)16-20-29)38-36(24-30)42-39(41-38)33-22-21-31(28-9-6-5-7-10-28)32-11-8-12-34(37(32)33)40(42)43/h3-24H,1-2H2.

What are the key properties of 5,7-bis(4-ethenylphenyl)-17-phenyl-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?

5,7-bis(4-ethenylphenyl)-17-phenyl-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 has a molecular weight of 550.66 g/mol, XLogP of 9.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-bis(4-ethenylphenyl)-17-phenyl-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 is sourced from PubChem (CID 142620415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).