2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile

C81H46F5N7 — CID 154959693

About 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile

2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 154959693) has the molecular formula C81H46F5N7 and a molecular weight of 1212.30 g/mol. Its IUPAC name is 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
• PubChem CID: 154959693
• Molecular Formula: C81H46F5N7
• Molecular Weight: 1212.30 g/mol
• Exact Mass: 1211.37
• IUPAC Name: 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
• SMILES: N#Cc1cc(-n2c3cc(-c4cccc(-c5ccccc5)n4)ccc3c3ccc(-c4cccc(-c5ccccc5)n4)cc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2cc(-c3cccc(-c4ccccc4)n3)ccc2c2ccc(-c3cccc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C81H46F5N7/c82-77-76(78(83)80(85)81(86)79(77)84)61-46-70(92-71-41-52(66-29-13-25-62(88-66)48-17-5-1-6-18-48)33-37-57(71)58-38-34-53(42-72(58)92)67-30-14-26-63(89-67)49-19-7-2-8-20-49)56(47-87)45-75(61)93-73-43-54(68-31-15-27-64(90-68)50-21-9-3-10-22-50)35-39-59(73)60-40-36-55(44-74(60)93)69-32-16-28-65(91-69)51-23-11-4-12-24-51/h1-46H
• InChIKey: SNWIUYCZYGLWKV-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.30
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

The IUPAC name of 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 154959693) is 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

What is the SMILES notation for 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

The canonical SMILES for 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1cc(-n2c3cc(-c4cccc(-c5ccccc5)n4)ccc3c3ccc(-c4cccc(-c5ccccc5)n4)cc32)c(-c2c(F)c(F)c(F)c(F)c2F)cc1-n1c2cc(-c3cccc(-c4ccccc4)n3)ccc2c2ccc(-c3cccc(-c4ccccc4)n3)cc21.

What is the InChIKey of 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

The InChIKey is SNWIUYCZYGLWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H46F5N7/c82-77-76(78(83)80(85)81(86)79(77)84)61-46-70(92-71-41-52(66-29-13-25-62(88-66)48-17-5-1-6-18-48)33-37-57(71)58-38-34-53(42-72(58)92)67-30-14-26-63(89-67)49-19-7-2-8-20-49)56(47-87)45-75(61)93-73-43-54(68-31-15-27-64(90-68)50-21-9-3-10-22-50)35-39-59(73)60-40-36-55(44-74(60)93)69-32-16-28-65(91-69)51-23-11-4-12-24-51/h1-46H.

What are the key properties of 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile?

2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile has a molecular weight of 1212.30 g/mol, XLogP of 21.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 154959693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).