4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile

C59H32F5N5 — CID 154959931

About 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile

4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile (PubChem CID 154959931) has the molecular formula C59H32F5N5 and a molecular weight of 905.93 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
• PubChem CID: 154959931
• Molecular Formula: C59H32F5N5
• Molecular Weight: 905.93 g/mol
• Exact Mass: 905.26
• IUPAC Name: 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(-c4cccnc4-c4ccccc4)ccc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2cc(-c3cccnc3-c3ccccc3)ccc21
• InChI: InChI=1S/C59H32F5N5/c60-53-52(54(61)56(63)57(64)55(53)62)45-32-50(68-46-21-9-7-17-41(46)43-29-36(23-25-48(43)68)39-19-11-27-66-58(39)34-13-3-1-4-14-34)38(33-65)31-51(45)69-47-22-10-8-18-42(47)44-30-37(24-26-49(44)69)40-20-12-28-67-59(40)35-15-5-2-6-16-35/h1-32H
• InChIKey: WEPZNDHUQQMTHB-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.93
LogP ≤ 5	15.57
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-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile (CID 154959931) is 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4cccnc4-c4ccccc4)ccc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2ccccc2c2cc(-c3cccnc3-c3ccccc3)ccc21.

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

The InChIKey is WEPZNDHUQQMTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H32F5N5/c60-53-52(54(61)56(63)57(64)55(53)62)45-32-50(68-46-21-9-7-17-41(46)43-29-36(23-25-48(43)68)39-19-11-27-66-58(39)34-13-3-1-4-14-34)38(33-65)31-51(45)69-47-22-10-8-18-42(47)44-30-37(24-26-49(44)69)40-20-12-28-67-59(40)35-15-5-2-6-16-35/h1-32H.

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

4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile has a molecular weight of 905.93 g/mol, XLogP of 15.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 154959931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).