5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile

C44H28N4 — CID 167280974

IUPAC5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccccc2N2c3ccccc3C3C=CC=CC32)cc(C#N)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H28N4/c45-27-31-24-30(34-14-1-6-19-39(34)48-42-22-9-4-17-37(42)38-18-5-10-23-43(38)48)25-32(28-46)44(31)29-12-11-13-33(26-29)47-40-20-7-2-15-35(40)36-16-3-8-21-41(36)47/h1-26,37,42H
InChIKeyOUDYWYAXDXZBRQ-UHFFFAOYSA-N
MW612.74 g/mol
LogP10.59
Rot. Bonds4

About 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile

5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 167280974) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
PubChem CID167280974
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccccc2N2c3ccccc3C3C=CC=CC32)cc(C#N)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C44H28N4/c45-27-31-24-30(34-14-1-6-19-39(34)48-42-22-9-4-17-37(42)38-18-5-10-23-43(38)48)25-32(28-46)44(31)29-12-11-13-33(26-29)47-40-20-7-2-15-35(40)36-16-3-8-21-41(36)47/h1-26,37,42H
InChIKeyOUDYWYAXDXZBRQ-UHFFFAOYSA-N
XLogP10.59
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292770
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
[3-[3-[2-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-(3-carbazol-9-ylphenyl)-4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-(3,5-diphenylphenyl)methanone
CID 123415000
9-phenyl-3-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)carbazole-1-carbonitrile
CID 163835714
3-[6-[9-(3-cyanophenyl)carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
CID 170189437
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile (CID 167280974) is 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile is N#Cc1cc(-c2ccccc2N2c3ccccc3C3C=CC=CC32)cc(C#N)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is OUDYWYAXDXZBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c45-27-31-24-30(34-14-1-6-19-39(34)48-42-22-9-4-17-37(42)38-18-5-10-23-43(38)48)25-32(28-46)44(31)29-12-11-13-33(26-29)47-40-20-7-2-15-35(40)36-16-3-8-21-41(36)47/h1-26,37,42H.
What are the key properties of 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile?
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 612.74 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167280974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).