3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile

C44H30N4 — CID 167280225

IUPAC3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(-c2cccc(-n3c4c(c5ccccc53)CCC=C4)c2)ccc(-c2ccccc2N2c3ccccc3C3C=CC=CC32)c1C#N
InChIInChI=1S/C44H30N4/c45-27-38-31(29-12-11-13-30(26-29)47-40-19-6-2-15-34(40)35-16-3-7-20-41(35)47)24-25-32(39(38)28-46)33-14-1-8-21-42(33)48-43-22-9-4-17-36(43)37-18-5-10-23-44(37)48/h1-2,4-15,17-26,36,43H,3,16H2
InChIKeyXGAMFDUDPSSSAS-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.40
Rot. Bonds4

About 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile

3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile (PubChem CID 167280225) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
PubChem CID167280225
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(-c2cccc(-n3c4c(c5ccccc53)CCC=C4)c2)ccc(-c2ccccc2N2c3ccccc3C3C=CC=CC32)c1C#N
InChIInChI=1S/C44H30N4/c45-27-38-31(29-12-11-13-30(26-29)47-40-19-6-2-15-34(40)35-16-3-7-20-41(35)47)24-25-32(39(38)28-46)33-14-1-8-21-42(33)48-43-22-9-4-17-36(43)37-18-5-10-23-44(37)48/h1-2,4-15,17-26,36,43H,3,16H2
InChIKeyXGAMFDUDPSSSAS-UHFFFAOYSA-N
XLogP10.40
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
(10Z,12Z)-8-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-8-azatricyclo[7.4.2.02,7]pentadeca-2,4,6,10,12-pentaen-14-yne
CID 167114097
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
4-carbazol-9-yl-5-[2-[3-(6-cyano-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086566
4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280735
3,5-bis(3,4-dihydrocarbazol-9-yl)benzonitrile
CID 174292944
2-(2-carbazol-9-ylphenyl)-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 155081407
3-(2-carbazol-9-ylphenyl)-4-[4-cyano-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 167280385
2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 138653750
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile (CID 167280225) is 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile is N#Cc1c(-c2cccc(-n3c4c(c5ccccc53)CCC=C4)c2)ccc(-c2ccccc2N2c3ccccc3C3C=CC=CC32)c1C#N.
What is the InChIKey of 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is XGAMFDUDPSSSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c45-27-38-31(29-12-11-13-30(26-29)47-40-19-6-2-15-34(40)35-16-3-7-20-41(35)47)24-25-32(39(38)28-46)33-14-1-8-21-42(33)48-43-22-9-4-17-36(43)37-18-5-10-23-44(37)48/h1-2,4-15,17-26,36,43H,3,16H2.
What are the key properties of 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile?
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 614.75 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167280225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).