9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile

C45H32N4O — CID 126596612

IUPAC9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile
SMILESCC1C=C(N2c3ccccc3C3C=Cc4c(oc5ccc(C6CC=C(C#N)C=C6n6c7ccccc7c7cc(C#N)ccc76)cc45)C32)C=CC1
InChIInChI=1S/C45H32N4O/c1-27-7-6-8-31(21-27)48-39-11-4-2-9-33(39)35-17-18-36-38-24-30(15-20-43(38)50-45(36)44(35)48)32-16-13-29(26-47)23-42(32)49-40-12-5-3-10-34(40)37-22-28(25-46)14-19-41(37)49/h2-6,8-15,17-24,27,32,35,44H,7,16H2,1H3
InChIKeyYXRQBRRTIJQKGD-UHFFFAOYSA-N
MW644.78 g/mol
LogP11.04
Rot. Bonds3

About 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile

9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile (PubChem CID 126596612) has the molecular formula C45H32N4O and a molecular weight of 644.78 g/mol. Its IUPAC name is 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile
PubChem CID126596612
Molecular FormulaC45H32N4O
Molecular Weight644.78 g/mol
Exact Mass644.26
IUPAC Name9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile
SMILESCC1C=C(N2c3ccccc3C3C=Cc4c(oc5ccc(C6CC=C(C#N)C=C6n6c7ccccc7c7cc(C#N)ccc76)cc45)C32)C=CC1
InChIInChI=1S/C45H32N4O/c1-27-7-6-8-31(21-27)48-39-11-4-2-9-33(39)35-17-18-36-38-24-30(15-20-43(38)50-45(36)44(35)48)32-16-13-29(26-47)23-42(32)49-40-12-5-3-10-34(40)37-22-28(25-46)14-19-41(37)49/h2-6,8-15,17-24,27,32,35,44H,7,16H2,1H3
InChIKeyYXRQBRRTIJQKGD-UHFFFAOYSA-N
XLogP11.04
TPSA68.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-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

5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile
CID 155299841
8-(3-cyano-4a,9a-dihydrocarbazol-9-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146518088
5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 126605282
9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole-3-carbonitrile
CID 155086331
3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 155299843
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
9-[9-(8-bromodibenzofuran-2-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 70812572
3-carbazol-9-yl-1-(3-carbazol-9-yl-4a,9a-dihydrocarbazol-9-yl)-[1]benzofuro[2,3-c]pyridine
CID 70875250
9-(6-carbazol-9-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 134337735
9-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]carbazole-3-carbonitrile
CID 118686626
9-[5-cyano-1-(3-cyanocarbazol-9-yl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]carbazole-3-carbonitrile
CID 139515751

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile (CID 126596612) is 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile is CC1C=C(N2c3ccccc3C3C=Cc4c(oc5ccc(C6CC=C(C#N)C=C6n6c7ccccc7c7cc(C#N)ccc76)cc45)C32)C=CC1.
What is the InChIKey of 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile?
The InChIKey is YXRQBRRTIJQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O/c1-27-7-6-8-31(21-27)48-39-11-4-2-9-33(39)35-17-18-36-38-24-30(15-20-43(38)50-45(36)44(35)48)32-16-13-29(26-47)23-42(32)49-40-12-5-3-10-34(40)37-22-28(25-46)14-19-41(37)49/h2-6,8-15,17-24,27,32,35,44H,7,16H2,1H3.
What are the key properties of 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile?
9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile has a molecular weight of 644.78 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-6-[12-(3-methylcyclohexa-1,5-dien-1-yl)-4b,11b-dihydro-[1]benzofuro[2,3-a]carbazol-8-yl]cyclohexa-1,3-dien-1-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 126596612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).