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

C43H17F15N4 — CID 155218065

IUPAC4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C43H17F15N4/c44-39(45,46)23-1-5-33-29(13-23)30-14-24(40(47,48)49)2-6-34(30)61(33)37-12-22(19-60)28(21-9-20(18-59)10-27(11-21)43(56,57)58)17-38(37)62-35-7-3-25(41(50,51)52)15-31(35)32-16-26(42(53,54)55)4-8-36(32)62/h1-17H
InChIKeyDZLVUNCEHGECRT-UHFFFAOYSA-N
MW874.61 g/mol
LogP14.39
Rot. Bonds3

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

4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155218065) has the molecular formula C43H17F15N4 and a molecular weight of 874.61 g/mol. Its IUPAC name is 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155218065
Molecular FormulaC43H17F15N4
Molecular Weight874.61 g/mol
Exact Mass874.12
IUPAC Name4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C43H17F15N4/c44-39(45,46)23-1-5-33-29(13-23)30-14-24(40(47,48)49)2-6-34(30)61(33)37-12-22(19-60)28(21-9-20(18-59)10-27(11-21)43(56,57)58)17-38(37)62-35-7-3-25(41(50,51)52)15-31(35)32-16-26(42(53,54)55)4-8-36(32)62/h1-17H
InChIKeyDZLVUNCEHGECRT-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

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-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427412
2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427396
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
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292968
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155218065) is 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DZLVUNCEHGECRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F15N4/c44-39(45,46)23-1-5-33-29(13-23)30-14-24(40(47,48)49)2-6-34(30)61(33)37-12-22(19-60)28(21-9-20(18-59)10-27(11-21)43(56,57)58)17-38(37)62-35-7-3-25(41(50,51)52)15-31(35)32-16-26(42(53,54)55)4-8-36(32)62/h1-17H.
What are the key properties of 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(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 4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155218065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).