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

C37H27N3S — CID 155108526

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

2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 155108526) has the molecular formula C37H27N3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 155108526
• Molecular Formula: C37H27N3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• SMILES: C1=CCC(C2Nc3c(ccc4ccc5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc5c34)S2)C=C1
• InChI: InChI=1S/C37H27N3S/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/h1-14,16-23,27,37,40H,15H2
• InChIKey: RVYYEKIHDIDHHO-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
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 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 155108526) is 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

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

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is C1=CCC(C2Nc3c(ccc4ccc5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc5c34)S2)C=C1.

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

The InChIKey is RVYYEKIHDIDHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3S/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/h1-14,16-23,27,37,40H,15H2.

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

2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 545.71 g/mol, XLogP of 9.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 155108526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).