2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C66H44N5OP — CID 58399956

About 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 58399956) has the molecular formula C66H44N5OP and a molecular weight of 954.09 g/mol. Its IUPAC name is 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• PubChem CID: 58399956
• Molecular Formula: C66H44N5OP
• Molecular Weight: 954.09 g/mol
• Exact Mass: 953.33
• IUPAC Name: 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
• SMILES: O=P1(n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc32)N(c2ccccc2)c2ccccc2N1c1ccccc1
• InChI: InChI=1S/C66H44N5OP/c72-73(69(51-23-9-3-10-24-51)63-31-17-18-32-64(63)70(73)52-25-11-4-12-26-52)71-61-39-35-45(47-33-37-55-53-27-13-15-29-59(53)67(65(55)43-47)49-19-5-1-6-20-49)41-57(61)58-42-46(36-40-62(58)71)48-34-38-56-54-28-14-16-30-60(54)68(66(56)44-48)50-21-7-2-8-22-50/h1-44H
• InChIKey: LWUHPGBDFFRJSO-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 38.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.09
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
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 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The IUPAC name of 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 58399956) is 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

What is the SMILES notation for 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The canonical SMILES for 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc32)N(c2ccccc2)c2ccccc2N1c1ccccc1.

What is the InChIKey of 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

The InChIKey is LWUHPGBDFFRJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N5OP/c72-73(69(51-23-9-3-10-24-51)63-31-17-18-32-64(63)70(73)52-25-11-4-12-26-52)71-61-39-35-45(47-33-37-55-53-27-13-15-29-59(53)67(65(55)43-47)49-19-5-1-6-20-49)41-57(61)58-42-46(36-40-62(58)71)48-34-38-56-54-28-14-16-30-60(54)68(66(56)44-48)50-21-7-2-8-22-50/h1-44H.

What are the key properties of 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?

2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 954.09 g/mol, XLogP of 18.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 58399956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).