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

C70H54F3N3 — CID 137386399

IUPAC4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)c(-c3ccccc3C(F)(F)F)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C70H54F3N3/c1-40-21-41(2)26-52(25-40)48-13-17-64-59(33-48)60-34-49(53-27-42(3)22-43(4)28-53)14-18-65(60)75(64)68-37-56(39-74)58(57-11-9-10-12-63(57)70(71,72)73)38-69(68)76-66-19-15-50(54-29-44(5)23-45(6)30-54)35-61(66)62-36-51(16-20-67(62)76)55-31-46(7)24-47(8)32-55/h9-38H,1-8H3
InChIKeyUXYMTWJCUYVMHU-UHFFFAOYSA-N
MW994.22 g/mol
LogP19.57
Rot. Bonds7

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

4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386399) has the molecular formula C70H54F3N3 and a molecular weight of 994.22 g/mol. Its IUPAC name is 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386399
Molecular FormulaC70H54F3N3
Molecular Weight994.22 g/mol
Exact Mass993.43
IUPAC Name4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)c(-c3ccccc3C(F)(F)F)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C70H54F3N3/c1-40-21-41(2)26-52(25-40)48-13-17-64-59(33-48)60-34-49(53-27-42(3)22-43(4)28-53)14-18-65(60)75(64)68-37-56(39-74)58(57-11-9-10-12-63(57)70(71,72)73)38-69(68)76-66-19-15-50(54-29-44(5)23-45(6)30-54)35-61(66)62-36-51(16-20-67(62)76)55-31-46(7)24-47(8)32-55/h9-38H,1-8H3
InChIKeyUXYMTWJCUYVMHU-UHFFFAOYSA-N
XLogP19.57
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.22
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402110
4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386514
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[4-[3-cyano-4-[9-[5-cyano-2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]phenyl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 137386518
2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302809
2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386441
2-(2,6-diphenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386339
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134473578
2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 161455760
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157403628
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386832
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386399) is 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)c(-c3ccccc3C(F)(F)F)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.
What is the InChIKey of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UXYMTWJCUYVMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54F3N3/c1-40-21-41(2)26-52(25-40)48-13-17-64-59(33-48)60-34-49(53-27-42(3)22-43(4)28-53)14-18-65(60)75(64)68-37-56(39-74)58(57-11-9-10-12-63(57)70(71,72)73)38-69(68)76-66-19-15-50(54-29-44(5)23-45(6)30-54)35-61(66)62-36-51(16-20-67(62)76)55-31-46(7)24-47(8)32-55/h9-38H,1-8H3.
What are the key properties of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 994.22 g/mol, XLogP of 19.57, 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-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).