2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile

C44H32N4O — CID 155299682

IUPAC2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(C#N)c(N3c4ccccc4C4CCCCC43)c2)cc(-n2c3ccccc3c3ccc4oc5c(c4c32)C=CCC5)c1
InChIInChI=1S/C44H32N4O/c45-25-27-21-30(28-17-18-29(26-46)40(24-28)48-38-14-6-1-9-32(38)33-10-2-7-15-39(33)48)23-31(22-27)47-37-13-5-3-11-34(37)35-19-20-42-43(44(35)47)36-12-4-8-16-41(36)49-42/h1,3-6,9,11-14,17-24,33,39H,2,7-8,10,15-16H2
InChIKeyCEOGDKUKDHHMIJ-UHFFFAOYSA-N
MW632.77 g/mol
LogP11.08
Rot. Bonds3

About 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile

2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 155299682) has the molecular formula C44H32N4O and a molecular weight of 632.77 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
PubChem CID155299682
Molecular FormulaC44H32N4O
Molecular Weight632.77 g/mol
Exact Mass632.26
IUPAC Name2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(C#N)c(N3c4ccccc4C4CCCCC43)c2)cc(-n2c3ccccc3c3ccc4oc5c(c4c32)C=CCC5)c1
InChIInChI=1S/C44H32N4O/c45-25-27-21-30(28-17-18-29(26-46)40(24-28)48-38-14-6-1-9-32(38)33-10-2-7-15-39(33)48)23-31(22-27)47-37-13-5-3-11-34(37)35-19-20-42-43(44(35)47)36-12-4-8-16-41(36)49-42/h1,3-6,9,11-14,17-24,33,39H,2,7-8,10,15-16H2
InChIKeyCEOGDKUKDHHMIJ-UHFFFAOYSA-N
XLogP11.08
TPSA68.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]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-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 163939483
2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 145306684
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129291160
2-carbazol-9-yl-4-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129299811
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562394
3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163634087
12-[2-(3-carbazol-9-ylphenyl)phenyl]-7b,8,9,10,11,11a-hexahydro-[1]benzofuro[3,2-a]carbazole
CID 164933646
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile;3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(3,4-dihydrocarbazol-9-yl)-4-isocyanophenyl]benzonitrile;3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile;3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile;3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile;3-(3-carbazol-9-yl-4-isocyanophenyl)-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 164982573

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The IUPAC name of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile (CID 155299682) is 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The canonical SMILES for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(C#N)c(N3c4ccccc4C4CCCCC43)c2)cc(-n2c3ccccc3c3ccc4oc5c(c4c32)C=CCC5)c1.
What is the InChIKey of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The InChIKey is CEOGDKUKDHHMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O/c45-25-27-21-30(28-17-18-29(26-46)40(24-28)48-38-14-6-1-9-32(38)33-10-2-7-15-39(33)48)23-31(22-27)47-37-13-5-3-11-34(37)35-19-20-42-43(44(35)47)36-12-4-8-16-41(36)49-42/h1,3-6,9,11-14,17-24,33,39H,2,7-8,10,15-16H2.
What are the key properties of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile has a molecular weight of 632.77 g/mol, XLogP of 11.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 155299682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).