2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane

C54H40N4 — CID 145427145

IUPAC2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
SMILESCC.Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-n4c5ccccc5c5cc(-c6cccc(C)c6)ccc54)ccc3C#N)c2)c1
InChIInChI=1S/C52H34N4.C2H6/c1-33-9-7-11-35(25-33)37-19-23-51-47(27-37)43-13-3-5-15-49(43)55(51)41-21-17-39(31-53)45(29-41)46-30-42(22-18-40(46)32-54)56-50-16-6-4-14-44(50)48-28-38(20-24-52(48)56)36-12-8-10-34(2)26-36;1-2/h3-30H,1-2H3;1-2H3
InChIKeyOESGLDHILVOGOM-UHFFFAOYSA-N
MW744.94 g/mol
LogP14.27
Rot. Bonds5

About 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane

2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane (PubChem CID 145427145) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane.

Molecular Properties

Compound Name2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
PubChem CID145427145
Molecular FormulaC54H40N4
Molecular Weight744.94 g/mol
Exact Mass744.33
IUPAC Name2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
SMILESCC.Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-n4c5ccccc5c5cc(-c6cccc(C)c6)ccc54)ccc3C#N)c2)c1
InChIInChI=1S/C52H34N4.C2H6/c1-33-9-7-11-35(25-33)37-19-23-51-47(27-37)43-13-3-5-15-49(43)55(51)41-21-17-39(31-53)45(29-41)46-30-42(22-18-40(46)32-54)56-50-16-6-4-14-44(50)48-28-38(20-24-52(48)56)36-12-8-10-34(2)26-36;1-2/h3-30H,1-2H3;1-2H3
InChIKeyOESGLDHILVOGOM-UHFFFAOYSA-N
XLogP14.27
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 134476313
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
3-carbazol-9-yl-9-[4-[4-(3-methylphenyl)phenyl]phenyl]carbazole
CID 170198467
2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 139495723
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499069
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 138499437
5-[3,6-bis(3-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
CID 138565576
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
2-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544406
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole
CID 162048953
4-[3-(3-cyanophenyl)carbazol-9-yl]-2-[2-[3-(3-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003450
4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-2-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498871

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane?
The IUPAC name of 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane (CID 145427145) is 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane.
What is the SMILES notation for 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane?
The canonical SMILES for 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane is CC.Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)c(-c3cc(-n4c5ccccc5c5cc(-c6cccc(C)c6)ccc54)ccc3C#N)c2)c1.
What is the InChIKey of 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane?
The InChIKey is OESGLDHILVOGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4.C2H6/c1-33-9-7-11-35(25-33)37-19-23-51-47(27-37)43-13-3-5-15-49(43)55(51)41-21-17-39(31-53)45(29-41)46-30-42(22-18-40(46)32-54)56-50-16-6-4-14-44(50)48-28-38(20-24-52(48)56)36-12-8-10-34(2)26-36;1-2/h3-30H,1-2H3;1-2H3.
What are the key properties of 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane?
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane has a molecular weight of 744.94 g/mol, XLogP of 14.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane is sourced from PubChem (CID 145427145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).