4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine

C42H34N4 — CID 123919872

About 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine

4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine (PubChem CID 123919872) has the molecular formula C42H34N4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
• PubChem CID: 123919872
• Molecular Formula: C42H34N4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.28
• IUPAC Name: 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
• SMILES: C=CC=C(C=C)c1cc(-c2ccc(-c3ccc(-c4cc(C(C)=CC)nc(-c5ccccc5)n4)cc3)cc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C42H34N4/c1-5-14-30(7-3)38-28-40(46-42(44-38)36-17-12-9-13-18-36)34-25-21-32(22-26-34)31-19-23-33(24-20-31)39-27-37(29(4)6-2)43-41(45-39)35-15-10-8-11-16-35/h5-28H,1,3H2,2,4H3
• InChIKey: SOPUICLJGBUPBV-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine (CID 123919872) is 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine is C=CC=C(C=C)c1cc(-c2ccc(-c3ccc(-c4cc(C(C)=CC)nc(-c5ccccc5)n4)cc3)cc2)nc(-c2ccccc2)n1.

What is the InChIKey of 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?

The InChIKey is SOPUICLJGBUPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4/c1-5-14-30(7-3)38-28-40(46-42(44-38)36-17-12-9-13-18-36)34-25-21-32(22-26-34)31-19-23-33(24-20-31)39-27-37(29(4)6-2)43-41(45-39)35-15-10-8-11-16-35/h5-28H,1,3H2,2,4H3.

What are the key properties of 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?

4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine has a molecular weight of 594.76 g/mol, XLogP of 10.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 123919872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).