9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C37H29N3S — CID 145303177

About 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 145303177) has the molecular formula C37H29N3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 145303177
• Molecular Formula: C37H29N3S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.21
• IUPAC Name: 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• SMILES: C1=CC(C2=CC(c3ccccc3)N=C(c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)N2)=CCC1
• InChI: InChI=1S/C37H29N3S/c1-4-10-24(11-5-1)31-23-32(25-12-6-2-7-13-25)39-36(38-31)29-18-20-30-28(22-29)17-16-26-19-21-33-35(34(26)30)40-37(41-33)27-14-8-3-9-15-27/h1,3-6,8-23,31,37,40H,2,7H2,(H,38,39)
• InChIKey: PZJWLZUSSXKSAS-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 36.42 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	547.73
LogP ≤ 5	9.46
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-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 145303177) is 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

What is the SMILES notation for 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The canonical SMILES for 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is C1=CC(C2=CC(c3ccccc3)N=C(c3ccc4c(ccc5ccc6c(c54)NC(c4ccccc4)S6)c3)N2)=CCC1.

What is the InChIKey of 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The InChIKey is PZJWLZUSSXKSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3S/c1-4-10-24(11-5-1)31-23-32(25-12-6-2-7-13-25)39-36(38-31)29-18-20-30-28(22-29)17-16-26-19-21-33-35(34(26)30)40-37(41-33)27-14-8-3-9-15-27/h1,3-6,8-23,31,37,40H,2,7H2,(H,38,39).

What are the key properties of 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 547.73 g/mol, XLogP of 9.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 145303177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).