9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile

C45H27N5 — CID 167281071

IUPAC9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1-c1cccc(-c2cccc(N3c4ccccc4C4C=CC=CC43)c2)c1C#N
InChIInChI=1S/C45H27N5/c46-26-29-22-23-44-39(24-29)37-15-3-6-21-43(37)50(44)45-31(27-47)11-8-18-38(45)34-17-9-16-33(40(34)28-48)30-10-7-12-32(25-30)49-41-19-4-1-13-35(41)36-14-2-5-20-42(36)49/h1-25,35,41H
InChIKeyWQYRYRHRUOMFNT-UHFFFAOYSA-N
MW637.75 g/mol
LogP10.46
Rot. Bonds4

About 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile

9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile (PubChem CID 167281071) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
PubChem CID167281071
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1-c1cccc(-c2cccc(N3c4ccccc4C4C=CC=CC43)c2)c1C#N
InChIInChI=1S/C45H27N5/c46-26-29-22-23-44-39(24-29)37-15-3-6-21-43(37)50(44)45-31(27-47)11-8-18-38(45)34-17-9-16-33(40(34)28-48)30-10-7-12-32(25-30)49-41-19-4-1-13-35(41)36-14-2-5-20-42(36)49/h1-25,35,41H
InChIKeyWQYRYRHRUOMFNT-UHFFFAOYSA-N
XLogP10.46
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[9-[3-(2-carbazol-9-yl-3-cyanophenyl)phenyl]carbazol-1-yl]carbazole-3-carbonitrile
CID 154958643
9-[9-[2-(3-carbazol-9-ylphenyl)-6-cyanophenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 154958107
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155080249
9-[3-[3-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081730
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081749
4-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(3-cyanocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 155604429
3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 167280840
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604722
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
3-[6-[9-(3-cyanophenyl)carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
CID 170189437

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile (CID 167281071) is 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1-c1cccc(-c2cccc(N3c4ccccc4C4C=CC=CC43)c2)c1C#N.
What is the InChIKey of 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile?
The InChIKey is WQYRYRHRUOMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-22-23-44-39(24-29)37-15-3-6-21-43(37)50(44)45-31(27-47)11-8-18-38(45)34-17-9-16-33(40(34)28-48)30-10-7-12-32(25-30)49-41-19-4-1-13-35(41)36-14-2-5-20-42(36)49/h1-25,35,41H.
What are the key properties of 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile?
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167281071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).