9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole

C37H27N3O — CID 126614201

About 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole

9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole (PubChem CID 126614201) has the molecular formula C37H27N3O and a molecular weight of 529.64 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 126614201
• Molecular Formula: C37H27N3O
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.22
• IUPAC Name: 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
• SMILES: C1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)OC(c3ccccc3)N5)c2)N=C1c1ccccc1
• InChI: InChI=1S/C37H27N3O/c1-4-10-24(11-5-1)32-23-33(25-12-6-2-7-13-25)39-36(38-32)29-18-20-30-28(22-29)17-16-26-19-21-31-35(34(26)30)41-37(40-31)27-14-8-3-9-15-27/h1-23,36-38,40H
• InChIKey: VXMIGDUSPANQIL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole (CID 126614201) is 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole is C1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)OC(c3ccccc3)N5)c2)N=C1c1ccccc1.

What is the InChIKey of 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?

The InChIKey is VXMIGDUSPANQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3O/c1-4-10-24(11-5-1)32-23-33(25-12-6-2-7-13-25)39-36(38-32)29-18-20-30-28(22-29)17-16-26-19-21-31-35(34(26)30)41-37(40-31)27-14-8-3-9-15-27/h1-23,36-38,40H.

What are the key properties of 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?

9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 529.64 g/mol, XLogP of 8.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 126614201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).