2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile

C45H32N4 — CID 146185754

IUPAC2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
SMILESCc1ccc2c(c1)C1=CC=CC(c3cccc(-c4cccc5c4C4C=CC=CC4N5c4ccccc4C#N)c3)C1N2c1ccc(C#N)cc1
InChIInChI=1S/C45H32N4/c1-29-19-24-42-39(25-29)37-15-7-14-36(45(37)48(42)34-22-20-30(27-46)21-23-34)32-11-6-10-31(26-32)35-13-8-18-43-44(35)38-12-3-5-17-41(38)49(43)40-16-4-2-9-33(40)28-47/h2-26,36,38,41,45H,1H3
InChIKeyBJOJGVLJJSXIFK-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.39
Rot. Bonds4

About 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile

2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile (PubChem CID 146185754) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
PubChem CID146185754
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
SMILESCc1ccc2c(c1)C1=CC=CC(c3cccc(-c4cccc5c4C4C=CC=CC4N5c4ccccc4C#N)c3)C1N2c1ccc(C#N)cc1
InChIInChI=1S/C45H32N4/c1-29-19-24-42-39(25-29)37-15-7-14-36(45(37)48(42)34-22-20-30(27-46)21-23-34)32-11-6-10-31(26-32)35-13-8-18-43-44(35)38-12-3-5-17-41(38)49(43)40-16-4-2-9-33(40)28-47/h2-26,36,38,41,45H,1H3
InChIKeyBJOJGVLJJSXIFK-UHFFFAOYSA-N
XLogP10.39
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]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

8-[2-[9-(2-cyanophenyl)-3,4-dihydrocarbazol-2-yl]phenyl]-9-phenyl-8,8a-dihydrocarbazole-3-carbonitrile
CID 146181909
9-phenyl-3-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)carbazole-1-carbonitrile
CID 163835714
(4bR)-9-[2-(7-cyanodibenzothiophen-3-yl)phenyl]-4b,8a-dihydrocarbazole-2-carbonitrile
CID 167149506
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile
CID 167280156
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
3-(4-carbazol-9-yl-3-cyanophenyl)-2-[6-[3-methyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]benzonitrile
CID 167280093
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile
CID 126596614
9-(3,5-diphenylphenyl)-4-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-4-yl]carbazole
CID 175616668
6-methyl-5-(2-methylphenyl)-9-(4-naphthalen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 142551610

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile?
The IUPAC name of 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile (CID 146185754) is 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile is Cc1ccc2c(c1)C1=CC=CC(c3cccc(-c4cccc5c4C4C=CC=CC4N5c4ccccc4C#N)c3)C1N2c1ccc(C#N)cc1.
What is the InChIKey of 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile?
The InChIKey is BJOJGVLJJSXIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-29-19-24-42-39(25-29)37-15-7-14-36(45(37)48(42)34-22-20-30(27-46)21-23-34)32-11-6-10-31(26-32)35-13-8-18-43-44(35)38-12-3-5-17-41(38)49(43)40-16-4-2-9-33(40)28-47/h2-26,36,38,41,45H,1H3.
What are the key properties of 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile?
2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[9-(4-cyanophenyl)-6-methyl-1,9a-dihydrocarbazol-1-yl]phenyl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile is sourced from PubChem (CID 146185754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).