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

C42H32N4S — CID 167045818

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

2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 167045818) has the molecular formula C42H32N4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 167045818
• Molecular Formula: C42H32N4S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.23
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• SMILES: C1=CCC(C2Nc3c(ccc4ccc5cc(C6N=C(c7ccccc7)NC(c7ccc(-c8ccccc8)cc7)=N6)ccc5c34)S2)C=C1
• InChI: InChI=1S/C42H32N4S/c1-4-10-27(11-5-1)28-16-19-31(20-17-28)40-44-39(30-12-6-2-7-13-30)45-41(46-40)34-22-24-35-33(26-34)21-18-29-23-25-36-38(37(29)35)43-42(47-36)32-14-8-3-9-15-32/h1-14,16-26,32,41-43H,15H2,(H,44,45,46)
• InChIKey: VLSAPDMRHATPCO-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 167045818) is 2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

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

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is C1=CCC(C2Nc3c(ccc4ccc5cc(C6N=C(c7ccccc7)NC(c7ccc(-c8ccccc8)cc7)=N6)ccc5c34)S2)C=C1.

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

The InChIKey is VLSAPDMRHATPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4S/c1-4-10-27(11-5-1)28-16-19-31(20-17-28)40-44-39(30-12-6-2-7-13-30)45-41(46-40)34-22-24-35-33(26-34)21-18-29-23-25-36-38(37(29)35)43-42(47-36)32-14-8-3-9-15-32/h1-14,16-26,32,41-43H,15H2,(H,44,45,46).

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

2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 624.81 g/mol, XLogP of 10.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 167045818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).