N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine

C54H33NOS — CID 118616463

About N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine

N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine (PubChem CID 118616463) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine
• PubChem CID: 118616463
• Molecular Formula: C54H33NOS
• Molecular Weight: 743.93 g/mol
• Exact Mass: 743.23
• IUPAC Name: N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine
• SMILES: c1ccc(-c2cc3c4cc(N(c5ccc6sc7c8ccccc8c(-c8ccccc8)cc7c6c5)c5cccc6ccccc56)ccc4oc3c3ccccc23)cc1
• InChI: InChI=1S/C54H33NOS/c1-3-14-35(15-4-1)44-32-48-46-30-37(26-28-51(46)56-53(48)42-23-11-9-21-40(42)44)55(50-25-13-19-34-18-7-8-20-39(34)50)38-27-29-52-47(31-38)49-33-45(36-16-5-2-6-17-36)41-22-10-12-24-43(41)54(49)57-52/h1-33H
• InChIKey: RYRFQJIOSPSDNW-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine?

The IUPAC name of N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine (CID 118616463) is N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine.

What is the SMILES notation for N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine?

The canonical SMILES for N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine is c1ccc(-c2cc3c4cc(N(c5ccc6sc7c8ccccc8c(-c8ccccc8)cc7c6c5)c5cccc6ccccc56)ccc4oc3c3ccccc23)cc1.

What is the InChIKey of N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine?

The InChIKey is RYRFQJIOSPSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-3-14-35(15-4-1)44-32-48-46-30-37(26-28-51(46)56-53(48)42-23-11-9-21-40(42)44)55(50-25-13-19-34-18-7-8-20-39(34)50)38-27-29-52-47(31-38)49-33-45(36-16-5-2-6-17-36)41-22-10-12-24-43(41)54(49)57-52/h1-33H.

What are the key properties of N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine?

N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine has a molecular weight of 743.93 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-5-phenyl-N-(5-phenylnaphtho[1,2-b][1]benzothiol-8-yl)naphtho[1,2-b][1]benzofuran-8-amine is sourced from PubChem (CID 118616463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).