6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole

C39H27N3O — CID 153310061

About 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole

6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 153310061) has the molecular formula C39H27N3O and a molecular weight of 553.67 g/mol. Its IUPAC name is 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
• PubChem CID: 153310061
• Molecular Formula: C39H27N3O
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.22
• IUPAC Name: 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole
• SMILES: C=C/C=C\C(=C)c1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccc4ncoc4c3)c3ccccc23)n1
• InChI: InChI=1S/C39H27N3O/c1-3-4-10-26(2)39-41-36(29-17-15-28(16-18-29)27-11-6-5-7-12-27)24-37(42-39)34-21-20-31(32-13-8-9-14-33(32)34)30-19-22-35-38(23-30)43-25-40-35/h3-25H,1-2H2/b10-4-
• InChIKey: DHGKDPIABRCRBQ-WMZJFQQLSA-N
• XLogP: 10.19
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	10.19
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 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?

The IUPAC name of 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole (CID 153310061) is 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?

The canonical SMILES for 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole is C=C/C=C\C(=C)c1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccc4ncoc4c3)c3ccccc23)n1.

What is the InChIKey of 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?

The InChIKey is DHGKDPIABRCRBQ-WMZJFQQLSA-N. The full InChI is InChI=1S/C39H27N3O/c1-3-4-10-26(2)39-41-36(29-17-15-28(16-18-29)27-11-6-5-7-12-27)24-37(42-39)34-21-20-31(32-13-8-9-14-33(32)34)30-19-22-35-38(23-30)43-25-40-35/h3-25H,1-2H2/b10-4-.

What are the key properties of 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole?

6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 553.67 g/mol, XLogP of 10.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(3Z)-hexa-1,3,5-trien-2-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 153310061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).