2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile

C66H41N7O4 — CID 134239927

IUPAC2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2c(c1)c1cc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccc(C#N)cc6C)ccc4n5-c4cccc5c4C(=O)N(C)C5=O)c(C#N)cc3C)ccc1n2-c1cccc2c1C(=O)N(C)C2=O
InChIInChI=1S/C66H41N7O4/c1-35-24-38(32-67)12-18-45(35)40-14-20-55-51(27-40)53-29-42(16-22-57(53)72(55)59-10-6-8-47-61(59)65(76)70(4)63(47)74)49-31-50(44(34-69)26-37(49)3)43-17-23-58-54(30-43)52-28-41(46-19-13-39(33-68)25-36(46)2)15-21-56(52)73(58)60-11-7-9-48-62(60)66(77)71(5)64(48)75/h6-31H,1-5H3
InChIKeyDQJMGMCYZYHJGS-UHFFFAOYSA-N
MW996.10 g/mol
LogP13.54
Rot. Bonds6

About 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile

2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile (PubChem CID 134239927) has the molecular formula C66H41N7O4 and a molecular weight of 996.10 g/mol. Its IUPAC name is 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile
PubChem CID134239927
Molecular FormulaC66H41N7O4
Molecular Weight996.10 g/mol
Exact Mass995.32
IUPAC Name2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2c(c1)c1cc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccc(C#N)cc6C)ccc4n5-c4cccc5c4C(=O)N(C)C5=O)c(C#N)cc3C)ccc1n2-c1cccc2c1C(=O)N(C)C2=O
InChIInChI=1S/C66H41N7O4/c1-35-24-38(32-67)12-18-45(35)40-14-20-55-51(27-40)53-29-42(16-22-57(53)72(55)59-10-6-8-47-61(59)65(76)70(4)63(47)74)49-31-50(44(34-69)26-37(49)3)43-17-23-58-54(30-43)52-28-41(46-19-13-39(33-68)25-36(46)2)15-21-56(52)73(58)60-11-7-9-48-62(60)66(77)71(5)64(48)75/h6-31H,1-5H3
InChIKeyDQJMGMCYZYHJGS-UHFFFAOYSA-N
XLogP13.54
TPSA155.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.10
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-4-[9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-2-yl]benzonitrile
CID 142280577
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-3-yl]-3-methylbenzonitrile
CID 146734854
4-[2-[6,9-bis[2-(2,4-dicyanophenyl)phenyl]carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 122431631
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
2-[3,6-bis(4-cyano-2-methylphenyl)carbazol-9-yl]-6-formyl-N,N-dimethylbenzamide
CID 142280463
4-[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161184541
4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 158238706
4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161184539
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)carbazol-4-yl]-3-methylbenzonitrile
CID 148507420
4-[9-[2-(2,6-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134234676
4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 159884124
4,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile
CID 155377784

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile?
The IUPAC name of 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile (CID 134239927) is 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile?
The canonical SMILES for 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc2c(c1)c1cc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccc(C#N)cc6C)ccc4n5-c4cccc5c4C(=O)N(C)C5=O)c(C#N)cc3C)ccc1n2-c1cccc2c1C(=O)N(C)C2=O.
What is the InChIKey of 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile?
The InChIKey is DQJMGMCYZYHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N7O4/c1-35-24-38(32-67)12-18-45(35)40-14-20-55-51(27-40)53-29-42(16-22-57(53)72(55)59-10-6-8-47-61(59)65(76)70(4)63(47)74)49-31-50(44(34-69)26-37(49)3)43-17-23-58-54(30-43)52-28-41(46-19-13-39(33-68)25-36(46)2)15-21-56(52)73(58)60-11-7-9-48-62(60)66(77)71(5)64(48)75/h6-31H,1-5H3.
What are the key properties of 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile?
2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile has a molecular weight of 996.10 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[6-(4-cyano-2-methylphenyl)-9-(2-methyl-1,3-dioxoisoindol-4-yl)carbazol-3-yl]-5-methylbenzonitrile is sourced from PubChem (CID 134239927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).