15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C32H21N4OP — CID 139355934

About 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (PubChem CID 139355934) has the molecular formula C32H21N4OP and a molecular weight of 508.52 g/mol. Its IUPAC name is 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 139355934
• Molecular Formula: C32H21N4OP
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.15
• IUPAC Name: 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2-n2c(-c3ccc(-c4nc5ccccc5[nH]4)cc3)nc3cccc1c32
• InChI: InChI=1S/C32H21N4OP/c37-38(23-9-2-1-3-10-23)28-15-7-6-14-27(28)36-30-26(13-8-16-29(30)38)35-32(36)22-19-17-21(18-20-22)31-33-24-11-4-5-12-25(24)34-31/h1-20H,(H,33,34)
• InChIKey: YAVJBMYWFZJHJQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (CID 139355934) is 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is O=P1(c2ccccc2)c2ccccc2-n2c(-c3ccc(-c4nc5ccccc5[nH]4)cc3)nc3cccc1c32.

What is the InChIKey of 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is YAVJBMYWFZJHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N4OP/c37-38(23-9-2-1-3-10-23)28-15-7-6-14-27(28)36-30-26(13-8-16-29(30)38)35-32(36)22-19-17-21(18-20-22)31-33-24-11-4-5-12-25(24)34-31/h1-20H,(H,33,34).

What are the key properties of 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 508.52 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(1H-benzimidazol-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 139355934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).