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

C116H70F6N18 — CID 137386684

IUPAC4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(-c4ccc5c(c4)c4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc4n5-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc65)c4C#N)cc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1
InChIInChI=1S/C116H70F6N18/c1-65-125-66(2)128-111(127-65)75-45-51-98-89(54-75)84-35-19-23-39-96(84)137(98)103-61-80(62-104(91(103)63-123)138-97-40-24-20-36-85(97)90-55-76(46-52-99(90)138)112-129-67(3)126-68(4)130-112)82-47-41-74(56-94(82)116(120,121)122)73-44-50-100-88(53-73)87-49-43-78(114-135-109(71-29-13-7-14-30-71)132-110(136-114)72-31-15-8-16-32-72)58-102(87)140(100)106-60-79(81-33-17-21-37-93(81)115(117,118)119)59-105(92(106)64-124)139-95-38-22-18-34-83(95)86-48-42-77(57-101(86)139)113-133-107(69-25-9-5-10-26-69)131-108(134-113)70-27-11-6-12-28-70/h5-62H,1-4H3
InChIKeyBMWHEJLFMNPQBB-UHFFFAOYSA-N
MW1829.95 g/mol
LogP28.17
Rot. Bonds15

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

4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137386684) has the molecular formula C116H70F6N18 and a molecular weight of 1829.95 g/mol. Its IUPAC name is 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137386684
Molecular FormulaC116H70F6N18
Molecular Weight1829.95 g/mol
Exact Mass1828.59
IUPAC Name4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(-c4ccc5c(c4)c4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc4n5-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc65)c4C#N)cc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1
InChIInChI=1S/C116H70F6N18/c1-65-125-66(2)128-111(127-65)75-45-51-98-89(54-75)84-35-19-23-39-96(84)137(98)103-61-80(62-104(91(103)63-123)138-97-40-24-20-36-85(97)90-55-76(46-52-99(90)138)112-129-67(3)126-68(4)130-112)82-47-41-74(56-94(82)116(120,121)122)73-44-50-100-88(53-73)87-49-43-78(114-135-109(71-29-13-7-14-30-71)132-110(136-114)72-31-15-8-16-32-72)58-102(87)140(100)106-60-79(81-33-17-21-37-93(81)115(117,118)119)59-105(92(106)64-124)139-95-38-22-18-34-83(95)86-48-42-77(57-101(86)139)113-133-107(69-25-9-5-10-26-69)131-108(134-113)70-27-11-6-12-28-70/h5-62H,1-4H3
InChIKeyBMWHEJLFMNPQBB-UHFFFAOYSA-N
XLogP28.17
TPSA221.98 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001829.95
LogP ≤ 528.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 137386684) is 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(-c4ccc5c(c4)c4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc4n5-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc65)c4C#N)cc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1.
What is the InChIKey of 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is BMWHEJLFMNPQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H70F6N18/c1-65-125-66(2)128-111(127-65)75-45-51-98-89(54-75)84-35-19-23-39-96(84)137(98)103-61-80(62-104(91(103)63-123)138-97-40-24-20-36-85(97)90-55-76(46-52-99(90)138)112-129-67(3)126-68(4)130-112)82-47-41-74(56-94(82)116(120,121)122)73-44-50-100-88(53-73)87-49-43-78(114-135-109(71-29-13-7-14-30-71)132-110(136-114)72-31-15-8-16-32-72)58-102(87)140(100)106-60-79(81-33-17-21-37-93(81)115(117,118)119)59-105(92(106)64-124)139-95-38-22-18-34-83(95)86-48-42-77(57-101(86)139)113-133-107(69-25-9-5-10-26-69)131-108(134-113)70-27-11-6-12-28-70/h5-62H,1-4H3.
What are the key properties of 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1829.95 g/mol, XLogP of 28.17, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[2-cyano-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-2-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137386684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).