2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile

C52H31N9 — CID 146531108

IUPAC2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile
SMILESCc1c(C#N)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c1-n1c2ccccc2c2ncccc21
InChIInChI=1S/C52H31N9/c1-31-36(30-53)50(59-38-19-7-3-15-33(38)46-42(59)23-11-27-55-46)52(61-40-21-9-5-17-35(40)48-44(61)25-13-29-57-48)51(60-39-20-8-4-16-34(39)47-43(60)24-12-28-56-47)49(31)58-37-18-6-2-14-32(37)45-41(58)22-10-26-54-45/h2-29H,1H3
InChIKeyZGBDKIMSDMOOOF-UHFFFAOYSA-N
MW781.88 g/mol
LogP11.84
Rot. Bonds4

About 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile

2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile (PubChem CID 146531108) has the molecular formula C52H31N9 and a molecular weight of 781.88 g/mol. Its IUPAC name is 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile
PubChem CID146531108
Molecular FormulaC52H31N9
Molecular Weight781.88 g/mol
Exact Mass781.27
IUPAC Name2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile
SMILESCc1c(C#N)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c1-n1c2ccccc2c2ncccc21
InChIInChI=1S/C52H31N9/c1-31-36(30-53)50(59-38-19-7-3-15-33(38)46-42(59)23-11-27-55-46)52(61-40-21-9-5-17-35(40)48-44(61)25-13-29-57-48)51(60-39-20-8-4-16-34(39)47-43(60)24-12-28-56-47)49(31)58-37-18-6-2-14-32(37)45-41(58)22-10-26-54-45/h2-29H,1H3
InChIKeyZGBDKIMSDMOOOF-UHFFFAOYSA-N
XLogP11.84
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.88
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
3,5-bis[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-2,4,6-tris(pyrido[3,2-b]indol-5-yl)benzonitrile
CID 146530819
5-[2,3,4,5-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 155141325
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
CID 162506202
5-[2-(3-isocyanocarbazol-9-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 164791660
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile
CID 139368531
4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368533
9-[2,3,4,5-tetra(carbazol-9-yl)-6-methylphenyl]carbazole
CID 147406745
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile?
The IUPAC name of 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile (CID 146531108) is 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile.
What is the SMILES notation for 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile?
The canonical SMILES for 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile is Cc1c(C#N)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccccc3c3ncccc32)c1-n1c2ccccc2c2ncccc21.
What is the InChIKey of 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile?
The InChIKey is ZGBDKIMSDMOOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N9/c1-31-36(30-53)50(59-38-19-7-3-15-33(38)46-42(59)23-11-27-55-46)52(61-40-21-9-5-17-35(40)48-44(61)25-13-29-57-48)51(60-39-20-8-4-16-34(39)47-43(60)24-12-28-56-47)49(31)58-37-18-6-2-14-32(37)45-41(58)22-10-26-54-45/h2-29H,1H3.
What are the key properties of 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile?
2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile has a molecular weight of 781.88 g/mol, XLogP of 11.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)benzonitrile is sourced from PubChem (CID 146531108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).