9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile

C46H36N4 — CID 167280156

IUPAC9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile
SMILESCC1C=CC2N(c3ccccc3-c3ccc(-c4ccc(N5c6c(C#N)cccc6C6C=CC=CC65)cc4)c(C#N)c3)c3ccccc3C2(C)C1
InChIInChI=1S/C46H36N4/c1-30-18-25-44-46(2,27-30)40-14-5-8-17-43(40)50(44)41-15-6-3-11-37(41)32-21-24-36(34(26-32)29-48)31-19-22-35(23-20-31)49-42-16-7-4-12-38(42)39-13-9-10-33(28-47)45(39)49/h3-26,30,38,42,44H,27H2,1-2H3
InChIKeyKTYOKSDFWQAOHR-UHFFFAOYSA-N
MW644.82 g/mol
LogP10.87
Rot. Bonds4

About 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile

9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile (PubChem CID 167280156) has the molecular formula C46H36N4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile.

Molecular Properties

Compound Name9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile
PubChem CID167280156
Molecular FormulaC46H36N4
Molecular Weight644.82 g/mol
Exact Mass644.29
IUPAC Name9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile
SMILESCC1C=CC2N(c3ccccc3-c3ccc(-c4ccc(N5c6c(C#N)cccc6C6C=CC=CC65)cc4)c(C#N)c3)c3ccccc3C2(C)C1
InChIInChI=1S/C46H36N4/c1-30-18-25-44-46(2,27-30)40-14-5-8-17-43(40)50(44)41-15-6-3-11-37(41)32-21-24-36(34(26-32)29-48)31-19-22-35(23-20-31)49-42-16-7-4-12-38(42)39-13-9-10-33(28-47)45(39)49/h3-26,30,38,42,44H,27H2,1-2H3
InChIKeyKTYOKSDFWQAOHR-UHFFFAOYSA-N
XLogP10.87
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile 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

11-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]-12,12-dimethyl-6b,10a-dihydroindeno[2,1-a]carbazole
CID 142380494
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
CID 126596377
8-[4-[4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenyl-4a,9a-dihydrocarbazole
CID 159103905
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile
CID 155085697
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
10-[3-[(4aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9,9-dimethylacridine
CID 170073966
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
(4bR)-9-[2-(7-cyanodibenzothiophen-3-yl)phenyl]-4b,8a-dihydrocarbazole-2-carbonitrile
CID 167149506
2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597100
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile?
The IUPAC name of 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) is 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile.
What is the SMILES notation for 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile?
The canonical SMILES for 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile is CC1C=CC2N(c3ccccc3-c3ccc(-c4ccc(N5c6c(C#N)cccc6C6C=CC=CC65)cc4)c(C#N)c3)c3ccccc3C2(C)C1.
What is the InChIKey of 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile?
The InChIKey is KTYOKSDFWQAOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4/c1-30-18-25-44-46(2,27-30)40-14-5-8-17-43(40)50(44)41-15-6-3-11-37(41)32-21-24-36(34(26-32)29-48)31-19-22-35(23-20-31)49-42-16-7-4-12-38(42)39-13-9-10-33(28-47)45(39)49/h3-26,30,38,42,44H,27H2,1-2H3.
What are the key properties of 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile?
9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile has a molecular weight of 644.82 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2-(3,4a-dimethyl-4,9a-dihydro-3H-carbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-4b,8a-dihydrocarbazole-1-carbonitrile is sourced from PubChem (CID 167280156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).