5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile

C45H29N5 — CID 167280979

IUPAC5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#CC1=CC2c3ccccc3N(c3c(C#N)cc(C#N)cc3-c3cccc(C4=CCC(n5c6ccccc6c6ccccc65)C=C4)c3)C2C=C1
InChIInChI=1S/C45H29N5/c46-26-29-16-21-44-40(23-29)38-12-3-6-15-43(38)50(44)45-34(28-48)22-30(27-47)24-39(45)33-9-7-8-32(25-33)31-17-19-35(20-18-31)49-41-13-4-1-10-36(41)37-11-2-5-14-42(37)49/h1-19,21-25,35,40,44H,20H2
InChIKeyRXGLGMGDYYGZLY-UHFFFAOYSA-N
MW639.76 g/mol
LogP10.41
Rot. Bonds4

About 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile

5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 167280979) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID167280979
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESN#CC1=CC2c3ccccc3N(c3c(C#N)cc(C#N)cc3-c3cccc(C4=CCC(n5c6ccccc6c6ccccc65)C=C4)c3)C2C=C1
InChIInChI=1S/C45H29N5/c46-26-29-16-21-44-40(23-29)38-12-3-6-15-43(38)50(44)45-34(28-48)22-30(27-47)24-39(45)33-9-7-8-32(25-33)31-17-19-35(20-18-31)49-41-13-4-1-10-36(41)37-11-2-5-14-42(37)49/h1-19,21-25,35,40,44H,20H2
InChIKeyRXGLGMGDYYGZLY-UHFFFAOYSA-N
XLogP10.41
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile
CID 155086099
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
CID 146182087
8-(3-cyano-4a,9a-dihydrocarbazol-9-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146518088
(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile
CID 155086148
2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile
CID 155299658
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 139438644
9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 143103822
3-[3-[4-(4a,9a-dihydrocarbazol-9-yl)-1-methyl-2H-pyridin-6-yl]-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 167280840
4-[1-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexene-1-carbonitrile
CID 146519250
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 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 167280979) is 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile is N#CC1=CC2c3ccccc3N(c3c(C#N)cc(C#N)cc3-c3cccc(C4=CCC(n5c6ccccc6c6ccccc65)C=C4)c3)C2C=C1.
What is the InChIKey of 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is RXGLGMGDYYGZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c46-26-29-16-21-44-40(23-29)38-12-3-6-15-43(38)50(44)45-34(28-48)22-30(27-47)24-39(45)33-9-7-8-32(25-33)31-17-19-35(20-18-31)49-41-13-4-1-10-36(41)37-11-2-5-14-42(37)49/h1-19,21-25,35,40,44H,20H2.
What are the key properties of 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 639.76 g/mol, XLogP of 10.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167280979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).