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

C53H27F6N5 — CID 134300624

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c2)c1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)39-23-38(24-40(27-39)53(57,58)59)51-49(63-45-13-3-1-11-41(45)43-17-15-36(25-47(43)63)34-9-5-7-31(19-34)28-60)21-33(30-62)22-50(51)64-46-14-4-2-12-42(46)44-18-16-37(26-48(44)64)35-10-6-8-32(20-35)29-61/h1-27H
InChIKeyQKRWCNUXQZYACU-UHFFFAOYSA-N
MW847.82 g/mol
LogP14.53
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 134300624) has the molecular formula C53H27F6N5 and a molecular weight of 847.82 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID134300624
Molecular FormulaC53H27F6N5
Molecular Weight847.82 g/mol
Exact Mass847.22
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c2)c1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)39-23-38(24-40(27-39)53(57,58)59)51-49(63-45-13-3-1-11-41(45)43-17-15-36(25-47(43)63)34-9-5-7-31(19-34)28-60)21-33(30-62)22-50(51)64-46-14-4-2-12-42(46)44-18-16-37(26-48(44)64)35-10-6-8-32(20-35)29-61/h1-27H
InChIKeyQKRWCNUXQZYACU-UHFFFAOYSA-N
XLogP14.53
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.82
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
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
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
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-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
2,6-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377522

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile (CID 134300624) is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c2)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is QKRWCNUXQZYACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F6N5/c54-52(55,56)39-23-38(24-40(27-39)53(57,58)59)51-49(63-45-13-3-1-11-41(45)43-17-15-36(25-47(43)63)34-9-5-7-31(19-34)28-60)21-33(30-62)22-50(51)64-46-14-4-2-12-42(46)44-18-16-37(26-48(44)64)35-10-6-8-32(20-35)29-61/h1-27H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 847.82 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134300624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).