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

C46H38F3N3 — CID 155377959

IUPAC3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(C(F)(F)F)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1-c1cccc(C#N)c1
InChIInChI=1S/C46H38F3N3/c1-44(2,3)30-18-20-40-35(23-30)32-14-7-9-16-38(32)51(40)42-26-37(46(47,48)49)43(25-34(42)29-13-11-12-28(22-29)27-50)52-39-17-10-8-15-33(39)36-24-31(45(4,5)6)19-21-41(36)52/h7-26H,1-6H3
InChIKeyMYHCHCCKAVYCHH-UHFFFAOYSA-N
MW689.83 g/mol
LogP13.03
Rot. Bonds3

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

3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155377959) has the molecular formula C46H38F3N3 and a molecular weight of 689.83 g/mol. Its IUPAC name is 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155377959
Molecular FormulaC46H38F3N3
Molecular Weight689.83 g/mol
Exact Mass689.30
IUPAC Name3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(C(F)(F)F)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1-c1cccc(C#N)c1
InChIInChI=1S/C46H38F3N3/c1-44(2,3)30-18-20-40-35(23-30)32-14-7-9-16-38(32)51(40)42-26-37(46(47,48)49)43(25-34(42)29-13-11-12-28(22-29)27-50)52-39-17-10-8-15-33(39)36-24-31(45(4,5)6)19-21-41(36)52/h7-26H,1-6H3
InChIKeyMYHCHCCKAVYCHH-UHFFFAOYSA-N
XLogP13.03
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796
3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 142465777
3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 159791827
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377828
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (CID 155377959) is 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(C(F)(F)F)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is MYHCHCCKAVYCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38F3N3/c1-44(2,3)30-18-20-40-35(23-30)32-14-7-9-16-38(32)51(40)42-26-37(46(47,48)49)43(25-34(42)29-13-11-12-28(22-29)27-50)52-39-17-10-8-15-33(39)36-24-31(45(4,5)6)19-21-41(36)52/h7-26H,1-6H3.
What are the key properties of 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 689.83 g/mol, XLogP of 13.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155377959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).