6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole

C44H27NOS2 — CID 171455845

About 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole

6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171455845) has the molecular formula C44H27NOS2 and a molecular weight of 649.84 g/mol. Its IUPAC name is 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
• PubChem CID: 171455845
• Molecular Formula: C44H27NOS2
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.15
• IUPAC Name: 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
• SMILES: c1ccc(-c2ccc(C(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5cc6oc(-c7ccccc7)nc6cc5c4c3)cc2)cc1
• InChI: InChI=1S/C44H27NOS2/c1-3-9-27(10-4-1)28-15-17-29(18-16-28)43(32-19-21-34-33-13-7-8-14-39(33)47-41(34)24-32)31-20-22-40-35(23-31)36-25-37-38(26-42(36)48-40)46-44(45-37)30-11-5-2-6-12-30/h1-26,43H
• InChIKey: QPGYHGSFSNLDID-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 26.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

The IUPAC name of 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171455845) is 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

What is the SMILES notation for 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

The canonical SMILES for 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2ccc(C(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5cc6oc(-c7ccccc7)nc6cc5c4c3)cc2)cc1.

What is the InChIKey of 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

The InChIKey is QPGYHGSFSNLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS2/c1-3-9-27(10-4-1)28-15-17-29(18-16-28)43(32-19-21-34-33-13-7-8-14-39(33)47-41(34)24-32)31-20-22-40-35(23-31)36-25-37-38(26-42(36)48-40)46-44(45-37)30-11-5-2-6-12-30/h1-26,43H.

What are the key properties of 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 649.84 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[dibenzothiophen-3-yl-(4-phenylphenyl)methyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171455845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).