4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile

C61H32F5N5 — CID 153027335

About 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile

4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 153027335) has the molecular formula C61H32F5N5 and a molecular weight of 929.95 g/mol. Its IUPAC name is 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

• Compound Name: 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
• PubChem CID: 153027335
• Molecular Formula: C61H32F5N5
• Molecular Weight: 929.95 g/mol
• Exact Mass: 929.26
• IUPAC Name: 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C61H32F5N5/c62-57-56(58(63)60(65)61(66)59(57)64)43-32-55(71-51-24-12-6-18-42(51)45-31-36(26-28-53(45)71)69-48-21-9-3-15-39(48)40-16-4-10-22-49(40)69)54(29-34(43)33-67)70-50-23-11-5-17-41(50)44-30-35(25-27-52(44)70)68-46-19-7-1-13-37(46)38-14-2-8-20-47(38)68/h1-32H
• InChIKey: VDCWIZAHHJRHQZ-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 43.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.95
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

The IUPAC name of 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 153027335) is 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

What is the SMILES notation for 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

The canonical SMILES for 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

The InChIKey is VDCWIZAHHJRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32F5N5/c62-57-56(58(63)60(65)61(66)59(57)64)43-32-55(71-51-24-12-6-18-42(51)45-31-36(26-28-53(45)71)69-48-21-9-3-15-39(48)40-16-4-10-22-49(40)69)54(29-34(43)33-67)70-50-23-11-5-17-41(50)44-30-35(25-27-52(44)70)68-46-19-7-1-13-37(46)38-14-2-8-20-47(38)68/h1-32H.

What are the key properties of 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile has a molecular weight of 929.95 g/mol, XLogP of 16.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 153027335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).