3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile

C53H31F3N6 — CID 142508625

IUPAC3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCn1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccc(-c4cc(C#N)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc6c(c7ccccc7n6C)c54)c3C#N)c12
InChIInChI=1S/C53H31F3N6/c1-59-41-15-7-5-13-38(41)48-46(59)23-20-36-34-11-3-9-17-43(34)61(51(36)48)45-22-19-33(31-25-30(28-57)26-32(27-31)53(54,55)56)50(40(45)29-58)62-44-18-10-4-12-35(44)37-21-24-47-49(52(37)62)39-14-6-8-16-42(39)60(47)2/h3-27H,1-2H3
InChIKeyQCYXWNXZZAKEPJ-UHFFFAOYSA-N
MW808.87 g/mol
LogP13.60
Rot. Bonds3

About 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile

3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 142508625) has the molecular formula C53H31F3N6 and a molecular weight of 808.87 g/mol. Its IUPAC name is 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID142508625
Molecular FormulaC53H31F3N6
Molecular Weight808.87 g/mol
Exact Mass808.26
IUPAC Name3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCn1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccc(-c4cc(C#N)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc6c(c7ccccc7n6C)c54)c3C#N)c12
InChIInChI=1S/C53H31F3N6/c1-59-41-15-7-5-13-38(41)48-46(59)23-20-36-34-11-3-9-17-43(34)61(51(36)48)45-22-19-33(31-25-30(28-57)26-32(27-31)53(54,55)56)50(40(45)29-58)62-44-18-10-4-12-35(44)37-21-24-47-49(52(37)62)39-14-6-8-16-42(39)60(47)2/h3-27H,1-2H3
InChIKeyQCYXWNXZZAKEPJ-UHFFFAOYSA-N
XLogP13.60
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.87
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 137386619
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427685
2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427397
4-(3-cyanophenyl)-3,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 142465728
2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427639
5-methyl-12-[2-(5-methylindolo[3,2-c]carbazol-12-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]indolo[3,2-c]carbazole
CID 142502095
2,6-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377775
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499701
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
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 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 142508625) is 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile is Cn1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccc(-c4cc(C#N)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc6c(c7ccccc7n6C)c54)c3C#N)c12.
What is the InChIKey of 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is QCYXWNXZZAKEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31F3N6/c1-59-41-15-7-5-13-38(41)48-46(59)23-20-36-34-11-3-9-17-43(34)61(51(36)48)45-22-19-33(31-25-30(28-57)26-32(27-31)53(54,55)56)50(40(45)29-58)62-44-18-10-4-12-35(44)37-21-24-47-49(52(37)62)39-14-6-8-16-42(39)60(47)2/h3-27H,1-2H3.
What are the key properties of 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile?
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 808.87 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 142508625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).