4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine

C41H38N4 — CID 175623082

IUPAC4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine
SMILESC=C/C(=C\C=C/C)c1cc(-c2cccnc2)cc(-c2cc(-c3cc(C(/C=C\CC)=C/C)cc(-c4cccnc4)c3)nc(C)n2)c1
InChIInChI=1S/C41H38N4/c1-6-10-14-30(8-3)34-20-36(32-16-12-18-42-27-32)24-38(22-34)40-26-41(45-29(5)44-40)39-23-35(31(9-4)15-11-7-2)21-37(25-39)33-17-13-19-43-28-33/h6,8-28H,3,7H2,1-2,4-5H3/b10-6-,15-11-,30-14+,31-9+
InChIKeyORYDQCPCIJYZSY-ZCKOZDHSSA-N
MW586.78 g/mol
LogP10.76
Rot. Bonds10

About 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine

4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine (PubChem CID 175623082) has the molecular formula C41H38N4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine
PubChem CID175623082
Molecular FormulaC41H38N4
Molecular Weight586.78 g/mol
Exact Mass586.31
IUPAC Name4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine
SMILESC=C/C(=C\C=C/C)c1cc(-c2cccnc2)cc(-c2cc(-c3cc(C(/C=C\CC)=C/C)cc(-c4cccnc4)c3)nc(C)n2)c1
InChIInChI=1S/C41H38N4/c1-6-10-14-30(8-3)34-20-36(32-16-12-18-42-27-32)24-38(22-34)40-26-41(45-29(5)44-40)39-23-35(31(9-4)15-11-7-2)21-37(25-39)33-17-13-19-43-28-33/h6,8-28H,3,7H2,1-2,4-5H3/b10-6-,15-11-,30-14+,31-9+
InChIKeyORYDQCPCIJYZSY-ZCKOZDHSSA-N
XLogP10.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine with MolForge

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Related Compounds

3-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine
CID 144782355
3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine
CID 144799078
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine
CID 126611550
4,6-bis(3,5-dipyridin-3-ylphenyl)-2-pyridin-3-ylpyrimidine
CID 102345540
4-(3,5-diphenylphenyl)-2-methyl-6-(4-pyridin-3-ylphenyl)pyrimidine;2-methyl-4,6-dipyridin-4-ylpyrimidine;2-methyl-4-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-pyridin-4-ylpyrimidine;2-methyl-4-pyridin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 159471175
1-[3-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]phenyl]-3-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]phenyl]-5-phenylbenzene
CID 143388720
3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)
CID 144787326
(1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine
CID 143250798
ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene
CID 143898083
2,4,6-tris[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 176586529
2-[5-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-pyridin-3-ylphenyl]-2-pyridin-3-ylphenyl]-1,3-benzoxazole
CID 159462054

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine?
The IUPAC name of 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine (CID 175623082) is 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine?
The canonical SMILES for 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine is C=C/C(=C\C=C/C)c1cc(-c2cccnc2)cc(-c2cc(-c3cc(C(/C=C\CC)=C/C)cc(-c4cccnc4)c3)nc(C)n2)c1.
What is the InChIKey of 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine?
The InChIKey is ORYDQCPCIJYZSY-ZCKOZDHSSA-N. The full InChI is InChI=1S/C41H38N4/c1-6-10-14-30(8-3)34-20-36(32-16-12-18-42-27-32)24-38(22-34)40-26-41(45-29(5)44-40)39-23-35(31(9-4)15-11-7-2)21-37(25-39)33-17-13-19-43-28-33/h6,8-28H,3,7H2,1-2,4-5H3/b10-6-,15-11-,30-14+,31-9+.
What are the key properties of 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine?
4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine has a molecular weight of 586.78 g/mol, XLogP of 10.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine is sourced from PubChem (CID 175623082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).