3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile

C43H17F15N4 — CID 162609082

IUPAC3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc(C(F)(F)F)cc2C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C43H17F15N4/c44-39(45,46)22-1-6-27(21(13-22)19-60)38-36(61-32-14-23(40(47,48)49)2-7-28(32)29-8-3-24(15-33(29)61)41(50,51)52)11-20(18-59)12-37(38)62-34-16-25(42(53,54)55)4-9-30(34)31-10-5-26(17-35(31)62)43(56,57)58/h1-17H
InChIKeyDDVHHFJZVRLXHQ-UHFFFAOYSA-N
MW874.61 g/mol
LogP14.39
Rot. Bonds3

About 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162609082) has the molecular formula C43H17F15N4 and a molecular weight of 874.61 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID162609082
Molecular FormulaC43H17F15N4
Molecular Weight874.61 g/mol
Exact Mass874.12
IUPAC Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc(C(F)(F)F)cc2C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C43H17F15N4/c44-39(45,46)22-1-6-27(21(13-22)19-60)38-36(61-32-14-23(40(47,48)49)2-7-28(32)29-8-3-24(15-33(29)61)41(50,51)52)11-20(18-59)12-37(38)62-34-16-25(42(53,54)55)4-9-30(34)31-10-5-26(17-35(31)62)43(56,57)58/h1-17H
InChIKeyDDVHHFJZVRLXHQ-UHFFFAOYSA-N
XLogP14.39
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.61
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303084
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 154040956
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609135
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138567288
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044
2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 162609734
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751
3,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134302206

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 162609082) is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2ccc(C(F)(F)F)cc2C#N)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DDVHHFJZVRLXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F15N4/c44-39(45,46)22-1-6-27(21(13-22)19-60)38-36(61-32-14-23(40(47,48)49)2-7-28(32)29-8-3-24(15-33(29)61)41(50,51)52)11-20(18-59)12-37(38)62-34-16-25(42(53,54)55)4-9-30(34)31-10-5-26(17-35(31)62)43(56,57)58/h1-17H.
What are the key properties of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 874.61 g/mol, XLogP of 14.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162609082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).