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

C55H25F18N3 — CID 134287579

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C55H25F18N3/c56-50(57,58)33-15-30(16-34(23-33)51(59,60)61)28-9-11-41-39-5-1-3-7-43(39)75(45(41)21-28)47-13-27(26-74)14-48(49(47)32-19-37(54(68,69)70)25-38(20-32)55(71,72)73)76-44-8-4-2-6-40(44)42-12-10-29(22-46(42)76)31-17-35(52(62,63)64)24-36(18-31)53(65,66)67/h1-25H
InChIKeyOOLHWKXOWQGKPI-UHFFFAOYSA-N
MW1069.79 g/mol
LogP18.87
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 134287579) has the molecular formula C55H25F18N3 and a molecular weight of 1069.79 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID134287579
Molecular FormulaC55H25F18N3
Molecular Weight1069.79 g/mol
Exact Mass1069.18
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C55H25F18N3/c56-50(57,58)33-15-30(16-34(23-33)51(59,60)61)28-9-11-41-39-5-1-3-7-43(39)75(45(41)21-28)47-13-27(26-74)14-48(49(47)32-19-37(54(68,69)70)25-38(20-32)55(71,72)73)76-44-8-4-2-6-40(44)42-12-10-29(22-46(42)76)31-17-35(52(62,63)64)24-36(18-31)53(65,66)67/h1-25H
InChIKeyOOLHWKXOWQGKPI-UHFFFAOYSA-N
XLogP18.87
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.79
LogP ≤ 518.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729643
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142508608
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134300604
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
CID 146520138

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 134287579) is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is OOLHWKXOWQGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F18N3/c56-50(57,58)33-15-30(16-34(23-33)51(59,60)61)28-9-11-41-39-5-1-3-7-43(39)75(45(41)21-28)47-13-27(26-74)14-48(49(47)32-19-37(54(68,69)70)25-38(20-32)55(71,72)73)76-44-8-4-2-6-40(44)42-12-10-29(22-46(42)76)31-17-35(52(62,63)64)24-36(18-31)53(65,66)67/h1-25H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 1069.79 g/mol, XLogP of 18.87, 5 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]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134287579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).