4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile

C42H36N4 — CID 139525742

IUPAC4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile
SMILESN#CC1=CC=C(C2=CC(C3=NC(C4C=CC=CC4)C(c4ccccc4)=C(C4=CC=CCC4)N3)=CC(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C42H36N4/c43-27-29-16-20-31(21-17-29)36-24-37(32-22-18-30(28-44)19-23-32)26-38(25-36)42-45-40(34-12-6-2-7-13-34)39(33-10-4-1-5-11-33)41(46-42)35-14-8-3-9-15-35/h1-8,10-12,14,16-18,20-22,25-26,34,36,40H,9,13,15,19,23-24H2,(H,45,46)
InChIKeyCTGNVRNXDMFRNE-UHFFFAOYSA-N
MW596.78 g/mol
LogP9.26
Rot. Bonds6

About 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile

4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile (PubChem CID 139525742) has the molecular formula C42H36N4 and a molecular weight of 596.78 g/mol. Its IUPAC name is 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile
PubChem CID139525742
Molecular FormulaC42H36N4
Molecular Weight596.78 g/mol
Exact Mass596.29
IUPAC Name4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile
SMILESN#CC1=CC=C(C2=CC(C3=NC(C4C=CC=CC4)C(c4ccccc4)=C(C4=CC=CCC4)N3)=CC(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C42H36N4/c43-27-29-16-20-31(21-17-29)36-24-37(32-22-18-30(28-44)19-23-32)26-38(25-36)42-45-40(34-12-6-2-7-13-34)39(33-10-4-1-5-11-33)41(46-42)35-14-8-3-9-15-35/h1-8,10-12,14,16-18,20-22,25-26,34,36,40H,9,13,15,19,23-24H2,(H,45,46)
InChIKeyCTGNVRNXDMFRNE-UHFFFAOYSA-N
XLogP9.26
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile with MolForge

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Related Compounds

4-cyclohexa-2,4-dien-1-yl-2-[3-(5,6-dihydrophenanthren-9-yl)-5-(3-methyl-1,2,3,6-tetrahydropyridin-6-yl)cyclohexa-1,5-dien-1-yl]-5,6-diphenyl-1,4-dihydropyrimidine
CID 139525720
4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 155203986
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 145085465
3-cyclohexa-1,3-dien-1-ylbenzonitrile
CID 51032200
4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
CID 170004680
4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine
CID 146384839
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzonitrile
CID 135247181
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine
CID 167119193
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-3-phenylcyclohexa-1,5-dien-1-yl]-3,4-diphenylaniline
CID 134194296
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole
CID 155482976

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile (CID 139525742) is 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile is N#CC1=CC=C(C2=CC(C3=NC(C4C=CC=CC4)C(c4ccccc4)=C(C4=CC=CCC4)N3)=CC(c3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile?
The InChIKey is CTGNVRNXDMFRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4/c43-27-29-16-20-31(21-17-29)36-24-37(32-22-18-30(28-44)19-23-32)26-38(25-36)42-45-40(34-12-6-2-7-13-34)39(33-10-4-1-5-11-33)41(46-42)35-14-8-3-9-15-35/h1-8,10-12,14,16-18,20-22,25-26,34,36,40H,9,13,15,19,23-24H2,(H,45,46).
What are the key properties of 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile?
4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile has a molecular weight of 596.78 g/mol, XLogP of 9.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile is sourced from PubChem (CID 139525742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).