2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile

C77H55N7 — CID 163643448

IUPAC2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
SMILESCC1=CCC2(C)C(=C1)c1ccccc1N2c1c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2cccc(-n3c4ccccc4c4cccnc43)c2)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C77H55N7/c1-46-31-34-67-58(40-46)53-21-7-12-27-64(53)81(67)72-61(45-78)73(84-70-30-15-10-24-57(70)62-43-49(4)37-38-77(62,84)5)75(83-66-29-14-9-23-55(66)60-42-48(3)33-36-69(60)83)71(74(72)82-65-28-13-8-22-54(65)59-41-47(2)32-35-68(59)82)50-18-16-19-51(44-50)80-63-26-11-6-20-52(63)56-25-17-39-79-76(56)80/h6-37,39-44H,38H2,1-5H3
InChIKeyIGGIMVWPCQMGDA-UHFFFAOYSA-N
MW1078.34 g/mol
LogP19.58
Rot. Bonds6

About 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile

2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile (PubChem CID 163643448) has the molecular formula C77H55N7 and a molecular weight of 1078.34 g/mol. Its IUPAC name is 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
PubChem CID163643448
Molecular FormulaC77H55N7
Molecular Weight1078.34 g/mol
Exact Mass1077.45
IUPAC Name2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
SMILESCC1=CCC2(C)C(=C1)c1ccccc1N2c1c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2cccc(-n3c4ccccc4c4cccnc43)c2)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C77H55N7/c1-46-31-34-67-58(40-46)53-21-7-12-27-64(53)81(67)72-61(45-78)73(84-70-30-15-10-24-57(70)62-43-49(4)37-38-77(62,84)5)75(83-66-29-14-9-23-55(66)60-42-48(3)33-36-69(60)83)71(74(72)82-65-28-13-8-22-54(65)59-41-47(2)32-35-68(59)82)50-18-16-19-51(44-50)80-63-26-11-6-20-52(63)56-25-17-39-79-76(56)80/h6-37,39-44H,38H2,1-5H3
InChIKeyIGGIMVWPCQMGDA-UHFFFAOYSA-N
XLogP19.58
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.34
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
CID 139523680
2,6-bis(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
CID 139507231
2-(3-carbazol-9-ylphenyl)-3-pyrido[2,3-b]indol-9-ylbenzonitrile
CID 167507297
4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139368536
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
2,6-bis(3-methylcarbazol-9-yl)-4-[2-(3-phenylphenyl)-3-pyridinyl]benzonitrile
CID 166785155
4-([1]benzofuro[3,2-b]pyridin-9-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368533
2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 138653750
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
4-([1]benzothiolo[3,2-b]pyridin-7-yl)-2,3,5,6-tetrakis(2-methylcarbazol-9-yl)benzonitrile
CID 139368613
9-(3-phenylphenyl)-6-[9-(4-phenylphenyl)carbazol-1-yl]pyrido[2,3-b]indole
CID 118586973
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962

Frequently Asked Questions

What is the IUPAC name of 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile?
The IUPAC name of 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile (CID 163643448) is 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile.
What is the SMILES notation for 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile?
The canonical SMILES for 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile is CC1=CCC2(C)C(=C1)c1ccccc1N2c1c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2cccc(-n3c4ccccc4c4cccnc43)c2)c1-n1c2ccccc2c2cc(C)ccc21.
What is the InChIKey of 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile?
The InChIKey is IGGIMVWPCQMGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H55N7/c1-46-31-34-67-58(40-46)53-21-7-12-27-64(53)81(67)72-61(45-78)73(84-70-30-15-10-24-57(70)62-43-49(4)37-38-77(62,84)5)75(83-66-29-14-9-23-55(66)60-42-48(3)33-36-69(60)83)71(74(72)82-65-28-13-8-22-54(65)59-41-47(2)32-35-68(59)82)50-18-16-19-51(44-50)80-63-26-11-6-20-52(63)56-25-17-39-79-76(56)80/h6-37,39-44H,38H2,1-5H3.
What are the key properties of 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile?
2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile has a molecular weight of 1078.34 g/mol, XLogP of 19.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9a-dimethyl-1H-carbazol-9-yl)-3,5,6-tris(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile is sourced from PubChem (CID 163643448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).