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

C69H39F6N9 — CID 134287634

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C69H39F6N9/c70-68(71,72)49-33-47(34-50(38-49)69(73,74)75)53-39-60(83-56-27-15-13-25-51(56)54-35-45(29-31-58(54)83)66-79-62(41-17-5-1-6-18-41)77-63(80-66)42-19-7-2-8-20-42)48(40-76)37-61(53)84-57-28-16-14-26-52(57)55-36-46(30-32-59(55)84)67-81-64(43-21-9-3-10-22-43)78-65(82-67)44-23-11-4-12-24-44/h1-39H
InChIKeyGWFGVBALEZEUMW-UHFFFAOYSA-N
MW1108.12 g/mol
LogP17.83
Rot. Bonds9

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

4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 134287634) has the molecular formula C69H39F6N9 and a molecular weight of 1108.12 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID134287634
Molecular FormulaC69H39F6N9
Molecular Weight1108.12 g/mol
Exact Mass1107.32
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C69H39F6N9/c70-68(71,72)49-33-47(34-50(38-49)69(73,74)75)53-39-60(83-56-27-15-13-25-51(56)54-35-45(29-31-58(54)83)66-79-62(41-17-5-1-6-18-41)77-63(80-66)42-19-7-2-8-20-42)48(40-76)37-61(53)84-57-28-16-14-26-52(57)55-36-46(30-32-59(55)84)67-81-64(43-21-9-3-10-22-43)78-65(82-67)44-23-11-4-12-24-44/h1-39H
InChIKeyGWFGVBALEZEUMW-UHFFFAOYSA-N
XLogP17.83
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.12
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 134287634) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is GWFGVBALEZEUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39F6N9/c70-68(71,72)49-33-47(34-50(38-49)69(73,74)75)53-39-60(83-56-27-15-13-25-51(56)54-35-45(29-31-58(54)83)66-79-62(41-17-5-1-6-18-41)77-63(80-66)42-19-7-2-8-20-42)48(40-76)37-61(53)84-57-28-16-14-26-52(57)55-36-46(30-32-59(55)84)67-81-64(43-21-9-3-10-22-43)78-65(82-67)44-23-11-4-12-24-44/h1-39H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1108.12 g/mol, XLogP of 17.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134287634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).