4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile

C71H43N5O2P2 — CID 118259396

About 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile

4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 118259396) has the molecular formula C71H43N5O2P2 and a molecular weight of 1060.11 g/mol. Its IUPAC name is 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118259396
• Molecular Formula: C71H43N5O2P2
• Molecular Weight: 1060.11 g/mol
• Exact Mass: 1059.29
• IUPAC Name: 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5ccccc5P6(=O)c5ccccc5)ccc43)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5ccccc5P6(=O)c5ccccc5)ccc43)n2)cc1
• InChI: InChI=1S/C71H43N5O2P2/c72-44-45-27-29-46(30-28-45)61-43-70(75-62-23-11-7-19-53(62)57-39-47(31-35-64(57)75)49-33-37-68-59(41-49)55-21-9-13-25-66(55)79(68,77)51-15-3-1-4-16-51)74-71(73-61)76-63-24-12-8-20-54(63)58-40-48(32-36-65(58)76)50-34-38-69-60(42-50)56-22-10-14-26-67(56)80(69,78)52-17-5-2-6-18-52/h1-43H
• InChIKey: LAFVYWOCTWKMNI-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 93.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.11
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile (CID 118259396) is 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5ccccc5P6(=O)c5ccccc5)ccc43)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5ccccc5P6(=O)c5ccccc5)ccc43)n2)cc1.

What is the InChIKey of 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile?

The InChIKey is LAFVYWOCTWKMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43N5O2P2/c72-44-45-27-29-46(30-28-45)61-43-70(75-62-23-11-7-19-53(62)57-39-47(31-35-64(57)75)49-33-37-68-59(41-49)55-21-9-13-25-66(55)79(68,77)51-15-3-1-4-16-51)74-71(73-61)76-63-24-12-8-20-54(63)58-40-48(32-36-65(58)76)50-34-38-69-60(42-50)56-22-10-14-26-67(56)80(69,78)52-17-5-2-6-18-52/h1-43H.

What are the key properties of 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile?

4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 1060.11 g/mol, XLogP of 14.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-bis[3-(5-oxo-5-phenylbenzo[b]phosphindol-2-yl)carbazol-9-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118259396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).