3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile

C45H30N4 — CID 155085660

IUPAC3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
SMILESCC12C=CC=CC1c1ccccc1N2c1ccc(-c2cc(C#N)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C45H30N4/c1-45-25-9-8-13-40(45)38-12-4-7-16-43(38)49(45)33-21-19-32(20-22-33)39-26-30(28-46)17-23-34(39)37-24-18-31(29-47)27-44(37)48-41-14-5-2-10-35(41)36-11-3-6-15-42(36)48/h2-27,40H,1H3
InChIKeyFQVVUNZEOUXEKU-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.98
Rot. Bonds4

About 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile

3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile (PubChem CID 155085660) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
PubChem CID155085660
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
SMILESCC12C=CC=CC1c1ccccc1N2c1ccc(-c2cc(C#N)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C45H30N4/c1-45-25-9-8-13-40(45)38-12-4-7-16-43(38)49(45)33-21-19-32(20-22-33)39-26-30(28-46)17-23-34(39)37-24-18-31(29-47)27-44(37)48-41-14-5-2-10-35(41)36-11-3-6-15-42(36)48/h2-27,40H,1H3
InChIKeyFQVVUNZEOUXEKU-UHFFFAOYSA-N
XLogP10.98
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086208
4-(9a-methyl-4aH-carbazol-9-yl)-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 138666198
3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile
CID 146520505
8-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958597
3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile
CID 126596546
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038
9-[9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 149264127
9-[2-[5-cyano-2-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081532
9-[4-[3-(2-carbazol-9-yl-4-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080699
9-[4-[2-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155079786
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
The IUPAC name of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile (CID 155085660) is 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile.
What is the SMILES notation for 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
The canonical SMILES for 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile is CC12C=CC=CC1c1ccccc1N2c1ccc(-c2cc(C#N)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
The InChIKey is FQVVUNZEOUXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-45-25-9-8-13-40(45)38-12-4-7-16-43(38)49(45)33-21-19-32(20-22-33)39-26-30(28-46)17-23-34(39)37-24-18-31(29-47)27-44(37)48-41-14-5-2-10-35(41)36-11-3-6-15-42(36)48/h2-27,40H,1H3.
What are the key properties of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile has a molecular weight of 626.76 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile is sourced from PubChem (CID 155085660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).