2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine

C36H30N2 — CID 170091618

IUPAC2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
SMILESC1=CCCC(C2=NC(c3ccc(C4C=CC=CC4)cc3)C=C(c3ccc4c(ccc5ccccc54)c3)N2)=C1
InChIInChI=1S/C36H30N2/c1-3-9-25(10-4-1)26-15-18-28(19-16-26)34-24-35(38-36(37-34)29-12-5-2-6-13-29)31-21-22-33-30(23-31)20-17-27-11-7-8-14-32(27)33/h1-5,7-9,11-12,14-25,34H,6,10,13H2,(H,37,38)
InChIKeyJWLAWFQRNJAVGZ-UHFFFAOYSA-N
MW490.65 g/mol
LogP8.95
Rot. Bonds4

About 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine

2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine (PubChem CID 170091618) has the molecular formula C36H30N2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
PubChem CID170091618
Molecular FormulaC36H30N2
Molecular Weight490.65 g/mol
Exact Mass490.24
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
SMILESC1=CCCC(C2=NC(c3ccc(C4C=CC=CC4)cc3)C=C(c3ccc4c(ccc5ccccc54)c3)N2)=C1
InChIInChI=1S/C36H30N2/c1-3-9-25(10-4-1)26-15-18-28(19-16-26)34-24-35(38-36(37-34)29-12-5-2-6-13-29)31-21-22-33-30(23-31)20-17-27-11-7-8-14-32(27)33/h1-5,7-9,11-12,14-25,34H,6,10,13H2,(H,37,38)
InChIKeyJWLAWFQRNJAVGZ-UHFFFAOYSA-N
XLogP8.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine
CID 135234015
2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine
CID 155274028
9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 143848226
2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
CID 142615272
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
CID 121384306
1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine
CID 155470730
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
2-naphthalen-2-ylphenanthrene
CID 90738367
2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174259861
2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 167182994
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[11,11-dimethyl-2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzo[b]fluoren-5-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 167196515

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine (CID 170091618) is 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine is C1=CCCC(C2=NC(c3ccc(C4C=CC=CC4)cc3)C=C(c3ccc4c(ccc5ccccc54)c3)N2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine?
The InChIKey is JWLAWFQRNJAVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2/c1-3-9-25(10-4-1)26-15-18-28(19-16-26)34-24-35(38-36(37-34)29-12-5-2-6-13-29)31-21-22-33-30(23-31)20-17-27-11-7-8-14-32(27)33/h1-5,7-9,11-12,14-25,34H,6,10,13H2,(H,37,38).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine?
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine has a molecular weight of 490.65 g/mol, XLogP of 8.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 170091618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).