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

C55H53F6N3 — CID 134287528

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C55H53F6N3/c1-50(2,3)33-13-17-44-40(25-33)41-26-34(51(4,5)6)14-18-45(41)63(44)48-23-32(30-62)39(31-21-37(54(56,57)58)24-38(22-31)55(59,60)61)29-49(48)64-46-19-15-35(52(7,8)9)27-42(46)43-28-36(53(10,11)12)16-20-47(43)64/h13-29H,1-12H3
InChIKeyGGBRBIHODZTTFT-UHFFFAOYSA-N
MW870.04 g/mol
LogP16.65
Rot. Bonds3

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

2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 134287528) has the molecular formula C55H53F6N3 and a molecular weight of 870.04 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID134287528
Molecular FormulaC55H53F6N3
Molecular Weight870.04 g/mol
Exact Mass869.41
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C55H53F6N3/c1-50(2,3)33-13-17-44-40(25-33)41-26-34(51(4,5)6)14-18-45(41)63(44)48-23-32(30-62)39(31-21-37(54(56,57)58)24-38(22-31)55(59,60)61)29-49(48)64-46-19-15-35(52(7,8)9)27-42(46)43-28-36(53(10,11)12)16-20-47(43)64/h13-29H,1-12H3
InChIKeyGGBRBIHODZTTFT-UHFFFAOYSA-N
XLogP16.65
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.04
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
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[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751
5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile
CID 162612288
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292968
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134287669
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 134287528) is 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is GGBRBIHODZTTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53F6N3/c1-50(2,3)33-13-17-44-40(25-33)41-26-34(51(4,5)6)14-18-45(41)63(44)48-23-32(30-62)39(31-21-37(54(56,57)58)24-38(22-31)55(59,60)61)29-49(48)64-46-19-15-35(52(7,8)9)27-42(46)43-28-36(53(10,11)12)16-20-47(43)64/h13-29H,1-12H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 870.04 g/mol, XLogP of 16.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134287528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).