15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

C40H29N4OP — CID 122486980

About 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122486980) has the molecular formula C40H29N4OP and a molecular weight of 612.67 g/mol. Its IUPAC name is 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 122486980
• Molecular Formula: C40H29N4OP
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.21
• IUPAC Name: 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
• SMILES: CCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)ccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C40H29N4OP/c1-2-38-41-33-17-11-19-37-39(33)44(38)35-26-29(24-25-36(35)46(37,45)31-14-7-4-8-15-31)27-20-22-28(23-21-27)40-42-32-16-9-10-18-34(32)43(40)30-12-5-3-6-13-30/h3-26H,2H2,1H3
• InChIKey: QNMHWZVLPVVDMT-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 52.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (CID 122486980) is 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is CCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)ccc1P3(=O)c1ccccc1.

What is the InChIKey of 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is QNMHWZVLPVVDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N4OP/c1-2-38-41-33-17-11-19-37-39(33)44(38)35-26-29(24-25-36(35)46(37,45)31-14-7-4-8-15-31)27-20-22-28(23-21-27)40-42-32-16-9-10-18-34(32)43(40)30-12-5-3-6-13-30/h3-26H,2H2,1H3.

What are the key properties of 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 612.67 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-8-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122486980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).