4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine

C46H41N7 — CID 130184171

About 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine

4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 130184171) has the molecular formula C46H41N7 and a molecular weight of 691.88 g/mol. Its IUPAC name is 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
• PubChem CID: 130184171
• Molecular Formula: C46H41N7
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.34
• IUPAC Name: 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
• SMILES: C=C(/C=C\C(=C/C)c1cccc(C2N=C(c3ccccc3)NC(c3cccc(-c4ccc(-c5nc(C)cc(C)n5)cc4)c3)=N2)c1)c1nc(C)cc(C)n1
• InChI: InChI=1S/C46H41N7/c1-7-34(20-19-29(2)42-47-30(3)25-31(4)48-42)38-15-11-17-40(27-38)45-51-44(36-13-9-8-10-14-36)52-46(53-45)41-18-12-16-39(28-41)35-21-23-37(24-22-35)43-49-32(5)26-33(6)50-43/h7-28,45H,2H2,1,3-6H3,(H,51,52,53)/b20-19-,34-7+
• InChIKey: UYNKHPXHZXFCJC-QTDOKBMNSA-N
• XLogP: 10.00
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 130184171) is 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine is C=C(/C=C\C(=C/C)c1cccc(C2N=C(c3ccccc3)NC(c3cccc(-c4ccc(-c5nc(C)cc(C)n5)cc4)c3)=N2)c1)c1nc(C)cc(C)n1.

What is the InChIKey of 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?

The InChIKey is UYNKHPXHZXFCJC-QTDOKBMNSA-N. The full InChI is InChI=1S/C46H41N7/c1-7-34(20-19-29(2)42-47-30(3)25-31(4)48-42)38-15-11-17-40(27-38)45-51-44(36-13-9-8-10-14-36)52-46(53-45)41-18-12-16-39(28-41)35-21-23-37(24-22-35)43-49-32(5)26-33(6)50-43/h7-28,45H,2H2,1,3-6H3,(H,51,52,53)/b20-19-,34-7+.

What are the key properties of 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?

4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 691.88 g/mol, XLogP of 10.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 130184171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).