2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile

C97H57F2N15 — CID 146996170

About 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile

2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile (PubChem CID 146996170) has the molecular formula C97H57F2N15 and a molecular weight of 1470.62 g/mol. Its IUPAC name is 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
• PubChem CID: 146996170
• Molecular Formula: C97H57F2N15
• Molecular Weight: 1470.62 g/mol
• Exact Mass: 1469.49
• IUPAC Name: 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
• SMILES: N#Cc1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2c(F)cccc2F)cc1-n1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C97H57F2N15/c98-77-42-25-43-78(99)85(77)76-57-79(113-80-52-67(94-105-86(59-26-9-1-10-27-59)101-87(106-94)60-28-11-2-12-29-60)44-48-72(80)73-49-45-68(53-81(73)113)95-107-88(61-30-13-3-14-31-61)102-89(108-95)62-32-15-4-16-33-62)71(58-100)56-84(76)114-82-54-69(96-109-90(63-34-17-5-18-35-63)103-91(110-96)64-36-19-6-20-37-64)46-50-74(82)75-51-47-70(55-83(75)114)97-111-92(65-38-21-7-22-39-65)104-93(112-97)66-40-23-8-24-41-66/h1-57H
• InChIKey: ARCZXPBXKQALBD-UHFFFAOYSA-N
• XLogP: 22.44
• TPSA: 188.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.62
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

The IUPAC name of 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile (CID 146996170) is 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile.

What is the SMILES notation for 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

The canonical SMILES for 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile is N#Cc1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2c(F)cccc2F)cc1-n1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

The InChIKey is ARCZXPBXKQALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H57F2N15/c98-77-42-25-43-78(99)85(77)76-57-79(113-80-52-67(94-105-86(59-26-9-1-10-27-59)101-87(106-94)60-28-11-2-12-29-60)44-48-72(80)73-49-45-68(53-81(73)113)95-107-88(61-30-13-3-14-31-61)102-89(108-95)62-32-15-4-16-33-62)71(58-100)56-84(76)114-82-54-69(96-109-90(63-34-17-5-18-35-63)103-91(110-96)64-36-19-6-20-37-64)46-50-74(82)75-51-47-70(55-83(75)114)97-111-92(65-38-21-7-22-39-65)104-93(112-97)66-40-23-8-24-41-66/h1-57H.

What are the key properties of 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile has a molecular weight of 1470.62 g/mol, XLogP of 22.44, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile is sourced from PubChem (CID 146996170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).