3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile

C38H24N4 — CID 165401491

IUPAC3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)cc(N2c3ccccc3C3C=CC=CC32)c1
InChIInChI=1S/C38H24N4/c39-23-25-17-27(21-29(19-25)41-35-13-5-1-9-31(35)32-10-2-6-14-36(32)41)28-18-26(24-40)20-30(22-28)42-37-15-7-3-11-33(37)34-12-4-8-16-38(34)42/h1-22,31,35H
InChIKeyYNYXJGLXWDYQEB-UHFFFAOYSA-N
MW536.64 g/mol
LogP8.92
Rot. Bonds3

About 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile

3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile (PubChem CID 165401491) has the molecular formula C38H24N4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
PubChem CID165401491
Molecular FormulaC38H24N4
Molecular Weight536.64 g/mol
Exact Mass536.20
IUPAC Name3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)cc(N2c3ccccc3C3C=CC=CC32)c1
InChIInChI=1S/C38H24N4/c39-23-25-17-27(21-29(19-25)41-35-13-5-1-9-31(35)32-10-2-6-14-36(32)41)28-18-26(24-40)20-30(22-28)42-37-15-7-3-11-33(37)34-12-4-8-16-38(34)42/h1-22,31,35H
InChIKeyYNYXJGLXWDYQEB-UHFFFAOYSA-N
XLogP8.92
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
5-[8-[3-(4a,9a-dihydrocarbazol-9-yl)-6-carbazol-9-ylcarbazol-9-yl]-6,11-dihydrotetracen-2-yl]benzene-1,3-dicarbonitrile
CID 139335376
3-[6-[9-(3-cyanophenyl)carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
CID 170189437
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 58037872
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile
CID 71158640
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
CID 70971569
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071

Frequently Asked Questions

What is the IUPAC name of 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
The IUPAC name of 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile (CID 165401491) is 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile.
What is the SMILES notation for 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
The canonical SMILES for 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile is N#Cc1cc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)cc(N2c3ccccc3C3C=CC=CC32)c1.
What is the InChIKey of 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
The InChIKey is YNYXJGLXWDYQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4/c39-23-25-17-27(21-29(19-25)41-35-13-5-1-9-31(35)32-10-2-6-14-36(32)41)28-18-26(24-40)20-30(22-28)42-37-15-7-3-11-33(37)34-12-4-8-16-38(34)42/h1-22,31,35H.
What are the key properties of 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile?
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile has a molecular weight of 536.64 g/mol, XLogP of 8.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile is sourced from PubChem (CID 165401491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).