5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine

C33H28N2 — CID 139525796

IUPAC5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine
SMILESCC1=C(C2=CCCC=C2)C(c2ccccc2)=NC(c2ccc(-c3cccc4ccccc34)cc2)N1
InChIInChI=1S/C33H28N2/c1-23-31(26-12-4-2-5-13-26)32(27-14-6-3-7-15-27)35-33(34-23)28-21-19-25(20-22-28)30-18-10-16-24-11-8-9-17-29(24)30/h3-4,6-22,33-34H,2,5H2,1H3
InChIKeyAKGUHZWHJUJVGE-UHFFFAOYSA-N
MW452.60 g/mol
LogP8.15
Rot. Bonds4

About 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine

5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine (PubChem CID 139525796) has the molecular formula C33H28N2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine
PubChem CID139525796
Molecular FormulaC33H28N2
Molecular Weight452.60 g/mol
Exact Mass452.23
IUPAC Name5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine
SMILESCC1=C(C2=CCCC=C2)C(c2ccccc2)=NC(c2ccc(-c3cccc4ccccc34)cc2)N1
InChIInChI=1S/C33H28N2/c1-23-31(26-12-4-2-5-13-26)32(27-14-6-3-7-15-27)35-33(34-23)28-21-19-25(20-22-28)30-18-10-16-24-11-8-9-17-29(24)30/h3-4,6-22,33-34H,2,5H2,1H3
InChIKeyAKGUHZWHJUJVGE-UHFFFAOYSA-N
XLogP8.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163633492
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 174246609
2-(4-naphthalen-1-ylphenyl)-6-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 145340320
2-cyclohexa-1,5-dien-1-yl-6-(9,9-dimethyl-6'-naphthalen-1-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenylpyridine
CID 155475729
1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline
CID 140797896
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750
4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
CID 137381315
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
7-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-2-methyl-1-(2-methylphenyl)naphthalene
CID 145064111
9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381314
4-[3-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170247021

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine (CID 139525796) is 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine is CC1=C(C2=CCCC=C2)C(c2ccccc2)=NC(c2ccc(-c3cccc4ccccc34)cc2)N1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine?
The InChIKey is AKGUHZWHJUJVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2/c1-23-31(26-12-4-2-5-13-26)32(27-14-6-3-7-15-27)35-33(34-23)28-21-19-25(20-22-28)30-18-10-16-24-11-8-9-17-29(24)30/h3-4,6-22,33-34H,2,5H2,1H3.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine?
5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine has a molecular weight of 452.60 g/mol, XLogP of 8.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 139525796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).