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

C71H29F30N3 — CID 134300498

IUPAC4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c(-n2c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C71H29F30N3/c72-62(73,74)41-9-35(10-42(24-41)63(75,76)77)31-1-5-56-52(19-31)53-20-32(36-11-43(64(78,79)80)25-44(12-36)65(81,82)83)2-6-57(53)103(56)60-23-40(30-102)51(39-17-49(70(96,97)98)28-50(18-39)71(99,100)101)29-61(60)104-58-7-3-33(37-13-45(66(84,85)86)26-46(14-37)67(87,88)89)21-54(58)55-22-34(4-8-59(55)104)38-15-47(68(90,91)92)27-48(16-38)69(93,94)95/h1-29H
InChIKeyZPUGXSNVIYRMRL-UHFFFAOYSA-N
MW1493.97 g/mol
LogP26.28
Rot. Bonds7

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

4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134300498) has the molecular formula C71H29F30N3 and a molecular weight of 1493.97 g/mol. Its IUPAC name is 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID134300498
Molecular FormulaC71H29F30N3
Molecular Weight1493.97 g/mol
Exact Mass1493.19
IUPAC Name4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c(-n2c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C71H29F30N3/c72-62(73,74)41-9-35(10-42(24-41)63(75,76)77)31-1-5-56-52(19-31)53-20-32(36-11-43(64(78,79)80)25-44(12-36)65(81,82)83)2-6-57(53)103(56)60-23-40(30-102)51(39-17-49(70(96,97)98)28-50(18-39)71(99,100)101)29-61(60)104-58-7-3-33(37-13-45(66(84,85)86)26-46(14-37)67(87,88)89)21-54(58)55-22-34(4-8-59(55)104)38-15-47(68(90,91)92)27-48(16-38)69(93,94)95/h1-29H
InChIKeyZPUGXSNVIYRMRL-UHFFFAOYSA-N
XLogP26.28
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.97
LogP ≤ 526.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292968
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134287669
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155654234
5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302143
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile
CID 162612288
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (CID 134300498) is 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c(-n2c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ZPUGXSNVIYRMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H29F30N3/c72-62(73,74)41-9-35(10-42(24-41)63(75,76)77)31-1-5-56-52(19-31)53-20-32(36-11-43(64(78,79)80)25-44(12-36)65(81,82)83)2-6-57(53)103(56)60-23-40(30-102)51(39-17-49(70(96,97)98)28-50(18-39)71(99,100)101)29-61(60)104-58-7-3-33(37-13-45(66(84,85)86)26-46(14-37)67(87,88)89)21-54(58)55-22-34(4-8-59(55)104)38-15-47(68(90,91)92)27-48(16-38)69(93,94)95/h1-29H.
What are the key properties of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1493.97 g/mol, XLogP of 26.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134300498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).