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

C99H57F6N15 — CID 134473350

IUPAC4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C99H57F6N15/c100-98(101,102)72-45-50-73(79(56-72)99(103,104)105)78-57-85(120-82-53-69(96-115-90(63-33-17-5-18-34-63)109-91(116-96)64-35-19-6-20-36-64)43-48-76(82)77-49-44-70(54-83(77)120)97-117-92(65-37-21-7-22-38-65)110-93(118-97)66-39-23-8-24-40-66)84(55-71(78)58-106)119-80-51-67(94-111-86(59-25-9-1-10-26-59)107-87(112-94)60-27-11-2-12-28-60)41-46-74(80)75-47-42-68(52-81(75)119)95-113-88(61-29-13-3-14-30-61)108-89(114-95)62-31-15-4-16-32-62/h1-57H
InChIKeyAOXDVVKLTLCHCV-UHFFFAOYSA-N
MW1570.64 g/mol
LogP24.20
Rot. Bonds15

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

4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134473350) has the molecular formula C99H57F6N15 and a molecular weight of 1570.64 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID134473350
Molecular FormulaC99H57F6N15
Molecular Weight1570.64 g/mol
Exact Mass1569.48
IUPAC Name4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C99H57F6N15/c100-98(101,102)72-45-50-73(79(56-72)99(103,104)105)78-57-85(120-82-53-69(96-115-90(63-33-17-5-18-34-63)109-91(116-96)64-35-19-6-20-36-64)43-48-76(82)77-49-44-70(54-83(77)120)97-117-92(65-37-21-7-22-38-65)110-93(118-97)66-39-23-8-24-40-66)84(55-71(78)58-106)119-80-51-67(94-111-86(59-25-9-1-10-26-59)107-87(112-94)60-27-11-2-12-28-60)41-46-74(80)75-47-42-68(52-81(75)119)95-113-88(61-29-13-3-14-30-61)108-89(114-95)62-31-15-4-16-32-62/h1-57H
InChIKeyAOXDVVKLTLCHCV-UHFFFAOYSA-N
XLogP24.20
TPSA188.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.64
LogP ≤ 524.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 134473350) is 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is AOXDVVKLTLCHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H57F6N15/c100-98(101,102)72-45-50-73(79(56-72)99(103,104)105)78-57-85(120-82-53-69(96-115-90(63-33-17-5-18-34-63)109-91(116-96)64-35-19-6-20-36-64)43-48-76(82)77-49-44-70(54-83(77)120)97-117-92(65-37-21-7-22-38-65)110-93(118-97)66-39-23-8-24-40-66)84(55-71(78)58-106)119-80-51-67(94-111-86(59-25-9-1-10-26-59)107-87(112-94)60-27-11-2-12-28-60)41-46-74(80)75-47-42-68(52-81(75)119)95-113-88(61-29-13-3-14-30-61)108-89(114-95)62-31-15-4-16-32-62/h1-57H.
What are the key properties of 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1570.64 g/mol, XLogP of 24.20, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134473350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).