2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole

C42H28N2S — CID 163470556

About 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole

2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole (PubChem CID 163470556) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole
• PubChem CID: 163470556
• Molecular Formula: C42H28N2S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.20
• IUPAC Name: 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole
• SMILES: c1ccc(-c2cccc3c2nc(-c2ccc(-c4cccc(C5Nc6ccccc6S5)c4)cc2)c2ccc4ccccc4c23)cc1
• InChI: InChI=1S/C42H28N2S/c1-2-10-28(11-3-1)34-16-9-17-35-39-33-15-5-4-12-29(33)24-25-36(39)40(44-41(34)35)30-22-20-27(21-23-30)31-13-8-14-32(26-31)42-43-37-18-6-7-19-38(37)45-42/h1-26,42-43H
• InChIKey: OXOOJCKVATYKKA-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?

The IUPAC name of 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole (CID 163470556) is 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole.

What is the SMILES notation for 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?

The canonical SMILES for 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole is c1ccc(-c2cccc3c2nc(-c2ccc(-c4cccc(C5Nc6ccccc6S5)c4)cc2)c2ccc4ccccc4c23)cc1.

What is the InChIKey of 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?

The InChIKey is OXOOJCKVATYKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c1-2-10-28(11-3-1)34-16-9-17-35-39-33-15-5-4-12-29(33)24-25-36(39)40(44-41(34)35)30-22-20-27(21-23-30)31-13-8-14-32(26-31)42-43-37-18-6-7-19-38(37)45-42/h1-26,42-43H.

What are the key properties of 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?

2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 592.77 g/mol, XLogP of 11.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-phenylbenzo[k]phenanthridin-6-yl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 163470556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).