4-(3,5-diphenylphenyl)-15-ethyl-8-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

C39H29N2OP — CID 122486975

About 4-(3,5-diphenylphenyl)-15-ethyl-8-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

4-(3,5-diphenylphenyl)-15-ethyl-8-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 122486975) has the molecular formula C39H29N2OP and a molecular weight of 572.65 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-15-ethyl-8-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: 4-(3,5-diphenylphenyl)-15-ethyl-8-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: 122486975
• Molecular Formula: C39H29N2OP
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.20
• IUPAC Name: 4-(3,5-diphenylphenyl)-15-ethyl-8-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(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)ccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C39H29N2OP/c1-2-38-40-34-19-12-20-37-39(34)41(38)35-26-29(21-22-36(35)43(37,42)33-17-10-5-11-18-33)32-24-30(27-13-6-3-7-14-27)23-31(25-32)28-15-8-4-9-16-28/h3-26H,2H2,1H3
• InChIKey: TXHXUUHDOOQFOO-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-15-ethyl-8-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 4-(3,5-diphenylphenyl)-15-ethyl-8-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 122486975) is 4-(3,5-diphenylphenyl)-15-ethyl-8-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 4-(3,5-diphenylphenyl)-15-ethyl-8-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 4-(3,5-diphenylphenyl)-15-ethyl-8-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(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)ccc1P3(=O)c1ccccc1.

What is the InChIKey of 4-(3,5-diphenylphenyl)-15-ethyl-8-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 TXHXUUHDOOQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N2OP/c1-2-38-40-34-19-12-20-37-39(34)41(38)35-26-29(21-22-36(35)43(37,42)33-17-10-5-11-18-33)32-24-30(27-13-6-3-7-14-27)23-31(25-32)28-15-8-4-9-16-28/h3-26H,2H2,1H3.

What are the key properties of 4-(3,5-diphenylphenyl)-15-ethyl-8-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?

4-(3,5-diphenylphenyl)-15-ethyl-8-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 572.65 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-diphenylphenyl)-15-ethyl-8-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 122486975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).