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

C48H45N3 — CID 139525720

IUPAC4-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
SMILESCC1C=CC(C2=CC(C3=NC(C4C=CC=CC4)C(c4ccccc4)=C(c4ccccc4)N3)=CC(c3cc4ccccc4c4c3C=CCC4)C2)NC1
InChIInChI=1S/C48H45N3/c1-32-25-26-44(49-31-32)38-27-37(43-30-36-21-11-12-22-40(36)41-23-13-14-24-42(41)43)28-39(29-38)48-50-46(34-17-7-3-8-18-34)45(33-15-5-2-6-16-33)47(51-48)35-19-9-4-10-20-35/h2-12,14-19,21-22,24-26,28-30,32,35,37,44,47,49H,13,20,23,27,31H2,1H3,(H,50,51)
InChIKeyVJOMGHVDSRLWKQ-UHFFFAOYSA-N
MW663.91 g/mol
LogP10.37
Rot. Bonds6

About 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

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 (PubChem CID 139525720) has the molecular formula C48H45N3 and a molecular weight of 663.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID139525720
Molecular FormulaC48H45N3
Molecular Weight663.91 g/mol
Exact Mass663.36
IUPAC Name4-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
SMILESCC1C=CC(C2=CC(C3=NC(C4C=CC=CC4)C(c4ccccc4)=C(c4ccccc4)N3)=CC(c3cc4ccccc4c4c3C=CCC4)C2)NC1
InChIInChI=1S/C48H45N3/c1-32-25-26-44(49-31-32)38-27-37(43-30-36-21-11-12-22-40(36)41-23-13-14-24-42(41)43)28-39(29-38)48-50-46(34-17-7-3-8-18-34)45(33-15-5-2-6-16-33)47(51-48)35-19-9-4-10-20-35/h2-12,14-19,21-22,24-26,28-30,32,35,37,44,47,49H,13,20,23,27,31H2,1H3,(H,50,51)
InChIKeyVJOMGHVDSRLWKQ-UHFFFAOYSA-N
XLogP10.37
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.91
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(5R)-5-[3-(5,6-dihydrophenanthren-9-yl)-5-(4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrrol-5-amine
CID 130180968
5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole
CID 139569910
9-cyclohexa-2,4-dien-1-yl-3-(2,3,7,8,9,10-hexahydrotriphenylen-2-yl)carbazole
CID 134390909
4-[3-(5,6-dihydrophenanthren-9-yl)-5-(5-phenyl-2,3-dihydropyridin-2-yl)phenyl]-2,6-diphenylpyridine
CID 166842304
CID 70890856
CID 70890856
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9H-carbazole
CID 118448619
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
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-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 163629155
6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine
CID 167056617
3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine
CID 163416400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=CC(C2=CC(C3=NC(C4C=CC=CC4)C(c4ccccc4)=C(c4ccccc4)N3)=CC(c3cc4ccccc4c4c3C=CCC4)C2)NC1.
What is the InChIKey of 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?
The InChIKey is VJOMGHVDSRLWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N3/c1-32-25-26-44(49-31-32)38-27-37(43-30-36-21-11-12-22-40(36)41-23-13-14-24-42(41)43)28-39(29-38)48-50-46(34-17-7-3-8-18-34)45(33-15-5-2-6-16-33)47(51-48)35-19-9-4-10-20-35/h2-12,14-19,21-22,24-26,28-30,32,35,37,44,47,49H,13,20,23,27,31H2,1H3,(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 663.91 g/mol, XLogP of 10.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139525720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).