9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile

C45H32N4 — CID 155085697

IUPAC9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile
SMILESCC1C=CC(n2c3ccccc3c3c(C#N)cccc32)=C(c2ccc(-c3ccc(N4c5ccccc5C5C=CC=CC54)c(C#N)c3)cc2)C1
InChIInChI=1S/C45H32N4/c1-29-17-23-43(49-42-15-7-4-12-37(42)45-33(27-46)9-8-16-44(45)49)38(25-29)31-20-18-30(19-21-31)32-22-24-39(34(26-32)28-47)48-40-13-5-2-10-35(40)36-11-3-6-14-41(36)48/h2-24,26,29,35,40H,25H2,1H3
InChIKeyCGCVOFNMGNGVBB-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.90
Rot. Bonds4

About 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile

9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile (PubChem CID 155085697) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile.

Molecular Properties

Compound Name9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile
PubChem CID155085697
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile
SMILESCC1C=CC(n2c3ccccc3c3c(C#N)cccc32)=C(c2ccc(-c3ccc(N4c5ccccc5C5C=CC=CC54)c(C#N)c3)cc2)C1
InChIInChI=1S/C45H32N4/c1-29-17-23-43(49-42-15-7-4-12-37(42)45-33(27-46)9-8-16-44(45)49)38(25-29)31-20-18-30(19-21-31)32-22-24-39(34(26-32)28-47)48-40-13-5-2-10-35(40)36-11-3-6-14-41(36)48/h2-24,26,29,35,40H,25H2,1H3
InChIKeyCGCVOFNMGNGVBB-UHFFFAOYSA-N
XLogP10.90
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.90
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-[2-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]phenyl]carbazole-4-carbonitrile
CID 155080681
3-[6-[9-(3-cyanophenyl)carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzonitrile
CID 170189437
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
9-[4-[4-(1-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 147442900
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
9-[2-cyano-4-[4-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155081622
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile?
The IUPAC name of 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile (CID 155085697) is 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile.
What is the SMILES notation for 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile?
The canonical SMILES for 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile is CC1C=CC(n2c3ccccc3c3c(C#N)cccc32)=C(c2ccc(-c3ccc(N4c5ccccc5C5C=CC=CC54)c(C#N)c3)cc2)C1.
What is the InChIKey of 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile?
The InChIKey is CGCVOFNMGNGVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-29-17-23-43(49-42-15-7-4-12-37(42)45-33(27-46)9-8-16-44(45)49)38(25-29)31-20-18-30(19-21-31)32-22-24-39(34(26-32)28-47)48-40-13-5-2-10-35(40)36-11-3-6-14-41(36)48/h2-24,26,29,35,40H,25H2,1H3.
What are the key properties of 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile?
9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile has a molecular weight of 628.78 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile is sourced from PubChem (CID 155085697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).