9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine

C45H26N2O2S — CID 177081698

About 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine

9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine (PubChem CID 177081698) has the molecular formula C45H26N2O2S and a molecular weight of 658.78 g/mol. Its IUPAC name is 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine.

Molecular Properties

• Compound Name: 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine
• PubChem CID: 177081698
• Molecular Formula: C45H26N2O2S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.17
• IUPAC Name: 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine
• SMILES: c1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5cc6ccccc6cc5o4)c23)c2ccc3c(c2)sc2cc4ccccc4cc23)cc1
• InChI: InChI=1S/C45H26N2O2S/c1-2-13-31(14-3-1)47(33-17-19-34-37-21-27-9-4-7-12-30(27)24-42(37)50-43(34)26-33)32-18-20-35-40(25-32)48-39-16-8-15-36(44(35)39)45-46-38-22-28-10-5-6-11-29(28)23-41(38)49-45/h1-26H
• InChIKey: IDTFTYYKUHQXDB-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 42.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine?

The IUPAC name of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine (CID 177081698) is 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine.

What is the SMILES notation for 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine?

The canonical SMILES for 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine is c1ccc(N(c2ccc3c(c2)oc2cccc(-c4nc5cc6ccccc6cc5o4)c23)c2ccc3c(c2)sc2cc4ccccc4cc23)cc1.

What is the InChIKey of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine?

The InChIKey is IDTFTYYKUHQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2O2S/c1-2-13-31(14-3-1)47(33-17-19-34-37-21-27-9-4-7-12-30(27)24-42(37)50-43(34)26-33)32-18-20-35-40(25-32)48-39-16-8-15-36(44(35)39)45-46-38-22-28-10-5-6-11-29(28)23-41(38)49-45/h1-26H.

What are the key properties of 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine?

9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine has a molecular weight of 658.78 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine is sourced from PubChem (CID 177081698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).