2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine

C40H46N2 — CID 123613487

IUPAC2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine
SMILESC1=CCCC(C2=NC(C3=CCC(CCCC4=CC=C(C=CCC5=CCCC=C5)CC4)C=C3)C=C(C3=CCCC=C3)N2)=C1
InChIInChI=1S/C40H46N2/c1-4-12-31(13-5-1)14-10-15-32-22-24-33(25-23-32)16-11-17-34-26-28-36(29-27-34)39-30-38(35-18-6-2-7-19-35)41-40(42-39)37-20-8-3-9-21-37/h3-4,6,8,10,12-13,15,18-20,22,24,26,28-30,34,39H,1-2,5,7,9,11,14,16-17,21,23,25,27H2,(H,41,42)
InChIKeyLNGRSHOWTLVLKI-UHFFFAOYSA-N
MW554.82 g/mol
LogP10.34
Rot. Bonds10

About 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine

2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine (PubChem CID 123613487) has the molecular formula C40H46N2 and a molecular weight of 554.82 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine
PubChem CID123613487
Molecular FormulaC40H46N2
Molecular Weight554.82 g/mol
Exact Mass554.37
IUPAC Name2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine
SMILESC1=CCCC(C2=NC(C3=CCC(CCCC4=CC=C(C=CCC5=CCCC=C5)CC4)C=C3)C=C(C3=CCCC=C3)N2)=C1
InChIInChI=1S/C40H46N2/c1-4-12-31(13-5-1)14-10-15-32-22-24-33(25-23-32)16-11-17-34-26-28-36(29-27-34)39-30-38(35-18-6-2-7-19-35)41-40(42-39)37-20-8-3-9-21-37/h3-4,6,8,10,12-13,15,18-20,22,24,26,28-30,34,39H,1-2,5,7,9,11,14,16-17,21,23,25,27H2,(H,41,42)
InChIKeyLNGRSHOWTLVLKI-UHFFFAOYSA-N
XLogP10.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine with MolForge

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Related Compounds

N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide
CID 89377875
2-Cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-spiro[1,5,6,9a-tetrahydrofluorene-9,9'-3,4,8,8a-tetrahydrofluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
CID 123231652
8-(4a,8a-Dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline
CID 123649413
2-[5-(1,2,4b,5,6,8a-hexahydrophenanthren-9-yl)-3-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
CID 132001084
N'-(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)-N-(5-ethenyl-6-methylcyclohexa-1,5-dien-1-yl)-3-methyl-2-methylidenebut-3-enimidamide
CID 137514772
6-Cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine
CID 139525755
2-Cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine
CID 145333338
9-[4-(6-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 146428572
4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146647164
2-Cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-[5-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-yl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-3-en-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156315978
2-Cyclohexa-1,5-dien-1-yl-4-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-6-[4-[4-[3,6-di(cyclohexa-1,5-dien-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156316032
2-Cyclohexa-1,3-dien-1-yl-6-[4-[4-[6-cyclohexa-1,3-dien-1-yl-4-(cyclohexen-1-yl)-2,3,4,5-tetrahydropyridin-3-yl]cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-4-(4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazine
CID 156316047

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine (CID 123613487) is 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine is C1=CCCC(C2=NC(C3=CCC(CCCC4=CC=C(C=CCC5=CCCC=C5)CC4)C=C3)C=C(C3=CCCC=C3)N2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine?
The InChIKey is LNGRSHOWTLVLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2/c1-4-12-31(13-5-1)14-10-15-32-22-24-33(25-23-32)16-11-17-34-26-28-36(29-27-34)39-30-38(35-18-6-2-7-19-35)41-40(42-39)37-20-8-3-9-21-37/h3-4,6,8,10,12-13,15,18-20,22,24,26,28-30,34,39H,1-2,5,7,9,11,14,16-17,21,23,25,27H2,(H,41,42).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine?
2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine has a molecular weight of 554.82 g/mol, XLogP of 10.34, 10 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-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine is sourced from PubChem (CID 123613487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).