N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

C56H35NOS — CID 118616350

About N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (PubChem CID 118616350) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.

Molecular Properties

• Compound Name: N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
• PubChem CID: 118616350
• Molecular Formula: C56H35NOS
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.24
• IUPAC Name: N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
• SMILES: c1ccc(-c2cccc(N(c3cc(-c4ccccc4)cc(-c4cccc5c4oc4c6ccccc6ccc54)c3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1
• InChI: InChI=1S/C56H35NOS/c1-3-13-36(14-4-1)40-19-11-20-43(32-40)57(44-27-30-52-51(35-44)54-46-21-9-7-17-38(46)26-29-53(54)59-52)45-33-41(37-15-5-2-6-16-37)31-42(34-45)48-23-12-24-49-50-28-25-39-18-8-10-22-47(39)55(50)58-56(48)49/h1-35H
• InChIKey: QLSRZVNODMUYFI-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?

The IUPAC name of N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (CID 118616350) is N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.

What is the SMILES notation for N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?

The canonical SMILES for N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is c1ccc(-c2cccc(N(c3cc(-c4ccccc4)cc(-c4cccc5c4oc4c6ccccc6ccc54)c3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1.

What is the InChIKey of N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?

The InChIKey is QLSRZVNODMUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-3-13-36(14-4-1)40-19-11-20-43(32-40)57(44-27-30-52-51(35-44)54-46-21-9-7-17-38(46)26-29-53(54)59-52)45-33-41(37-15-5-2-6-16-37)31-42(34-45)48-23-12-24-49-50-28-25-39-18-8-10-22-47(39)55(50)58-56(48)49/h1-35H.

What are the key properties of N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?

N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine has a molecular weight of 769.97 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-naphtho[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 118616350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).