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

C107H65N17 — CID 139419759

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

2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 139419759) has the molecular formula C107H65N17 and a molecular weight of 1588.82 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
• PubChem CID: 139419759
• Molecular Formula: C107H65N17
• Molecular Weight: 1588.82 g/mol
• Exact Mass: 1587.56
• IUPAC Name: 2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C107H65N17/c108-66-81-63-94(124-91-57-53-79(106-119-100(73-43-23-7-24-44-73)113-101(120-106)74-45-25-8-26-46-74)61-84(91)85-62-80(54-58-92(85)124)107-121-102(75-47-27-9-28-48-75)114-103(122-107)76-49-29-10-30-50-76)86(88-65-87(67-31-11-1-12-32-67)109-95(110-88)68-33-13-2-14-34-68)64-93(81)123-89-55-51-77(104-115-96(69-35-15-3-16-36-69)111-97(116-104)70-37-17-4-18-38-70)59-82(89)83-60-78(52-56-90(83)123)105-117-98(71-39-19-5-20-40-71)112-99(118-105)72-41-21-6-22-42-72/h1-65H
• InChIKey: DTLIDEKZDNIZCO-UHFFFAOYSA-N
• XLogP: 24.29
• TPSA: 214.11 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.82
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 139419759) is 2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

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

The canonical SMILES for 2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1cc(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

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

The InChIKey is DTLIDEKZDNIZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H65N17/c108-66-81-63-94(124-91-57-53-79(106-119-100(73-43-23-7-24-44-73)113-101(120-106)74-45-25-8-26-46-74)61-84(91)85-62-80(54-58-92(85)124)107-121-102(75-47-27-9-28-48-75)114-103(122-107)76-49-29-10-30-50-76)86(88-65-87(67-31-11-1-12-32-67)109-95(110-88)68-33-13-2-14-34-68)64-93(81)123-89-55-51-77(104-115-96(69-35-15-3-16-36-69)111-97(116-104)70-37-17-4-18-38-70)59-82(89)83-60-78(52-56-90(83)123)105-117-98(71-39-19-5-20-40-71)112-99(118-105)72-41-21-6-22-42-72/h1-65H.

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

2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 1588.82 g/mol, XLogP of 24.29, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 139419759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).