4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile

C55H53F6N3 — CID 134300623

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1n2-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc1C#N
InChIInChI=1S/C55H53F6N3/c1-50(2,3)33-16-20-44-43(25-33)41-19-15-36(53(10,11)12)28-49(41)63(44)45-29-42(31-21-37(54(56,57)58)24-38(22-31)55(59,60)61)46(23-32(45)30-62)64-47-26-34(51(4,5)6)13-17-39(47)40-18-14-35(27-48(40)64)52(7,8)9/h13-29H,1-12H3
InChIKeyKGXSSJJVHYASEM-UHFFFAOYSA-N
MW870.04 g/mol
LogP16.65
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile

4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 134300623) has the molecular formula C55H53F6N3 and a molecular weight of 870.04 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID134300623
Molecular FormulaC55H53F6N3
Molecular Weight870.04 g/mol
Exact Mass869.41
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1n2-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc1C#N
InChIInChI=1S/C55H53F6N3/c1-50(2,3)33-16-20-44-43(25-33)41-19-15-36(53(10,11)12)28-49(41)63(44)45-29-42(31-21-37(54(56,57)58)24-38(22-31)55(59,60)61)46(23-32(45)30-62)64-47-26-34(51(4,5)6)13-17-39(47)40-18-14-35(27-48(40)64)52(7,8)9/h13-29H,1-12H3
InChIKeyKGXSSJJVHYASEM-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
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(2,7-dicyanocarbazol-9-yl)phenyl]carbazole-2,7-dicarbonitrile
CID 134287663
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile (CID 134300623) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccc(C(C)(C)C)cc1n2-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc1C#N.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is KGXSSJJVHYASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53F6N3/c1-50(2,3)33-16-20-44-43(25-33)41-19-15-36(53(10,11)12)28-49(41)63(44)45-29-42(31-21-37(54(56,57)58)24-38(22-31)55(59,60)61)46(23-32(45)30-62)64-47-26-34(51(4,5)6)13-17-39(47)40-18-14-35(27-48(40)64)52(7,8)9/h13-29H,1-12H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-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 4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134300623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).