5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C60H42N3OP — CID 134535919

About 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 134535919) has the molecular formula C60H42N3OP and a molecular weight of 851.99 g/mol. Its IUPAC name is 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• PubChem CID: 134535919
• Molecular Formula: C60H42N3OP
• Molecular Weight: 851.99 g/mol
• Exact Mass: 851.31
• IUPAC Name: 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• SMILES: O=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3cc(-c4ccccc4)cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)cc2N1c1ccccc1
• InChI: InChI=1S/C60H42N3OP/c64-65(54-29-17-6-18-30-54)62(51-25-13-4-14-26-51)59-36-33-48(42-60(59)63(65)52-27-15-5-16-28-52)50-37-49(45-23-11-3-12-24-45)38-53(39-50)61-57-34-31-46(43-19-7-1-8-20-43)40-55(57)56-41-47(32-35-58(56)61)44-21-9-2-10-22-44/h1-42H
• InChIKey: RANYBDMSHLCZRH-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 28.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.99
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The IUPAC name of 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 134535919) is 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

What is the SMILES notation for 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The canonical SMILES for 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3cc(-c4ccccc4)cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c3)cc2N1c1ccccc1.

What is the InChIKey of 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The InChIKey is RANYBDMSHLCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N3OP/c64-65(54-29-17-6-18-30-54)62(51-25-13-4-14-26-51)59-36-33-48(42-60(59)63(65)52-27-15-5-16-28-52)50-37-49(45-23-11-3-12-24-45)38-53(39-50)61-57-34-31-46(43-19-7-1-8-20-43)40-55(57)56-41-47(32-35-58(56)61)44-21-9-2-10-22-44/h1-42H.

What are the key properties of 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 851.99 g/mol, XLogP of 16.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 134535919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).