6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C43H29N2OP — CID 122486934

About 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 122486934) has the molecular formula C43H29N2OP and a molecular weight of 625.72 g/mol. Its IUPAC name is 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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: 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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: 122486934
• Molecular Formula: C43H29N2OP
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.23
• IUPAC Name: 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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: [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4cccc5c4P(=O)(c4ccccc4)c4cccc6nc(-c7ccccc7)n-5c46)cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C43H29N2OP/c46-47(36-16-8-3-9-17-36)40-21-11-19-38-41(40)45(43(44-38)35-14-6-2-7-15-35)39-20-10-18-37(42(39)47)34-28-26-33(27-29-34)32-24-22-31(23-25-32)30-12-4-1-5-13-30/h1-29H/i1D,4D,5D,12D,13D
• InChIKey: AJBSXDRAZMGOIY-RJUHWWGZSA-N
• XLogP: 9.65
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	9.65
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 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 122486934) is 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4cccc5c4P(=O)(c4ccccc4)c4cccc6nc(-c7ccccc7)n-5c46)cc3)cc2)c([2H])c1[2H].

What is the InChIKey of 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 AJBSXDRAZMGOIY-RJUHWWGZSA-N. The full InChI is InChI=1S/C43H29N2OP/c46-47(36-16-8-3-9-17-36)40-21-11-19-38-41(40)45(43(44-38)35-14-6-2-7-15-35)39-20-10-18-37(42(39)47)34-28-26-33(27-29-34)32-24-22-31(23-25-32)30-12-4-1-5-13-30/h1-29H/i1D,4D,5D,12D,13D.

What are the key properties of 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 625.72 g/mol, XLogP of 9.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8,15-diphenyl-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 122486934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).