N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C₅₀H₂₉NO₂S — CID 171737995

About N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171737995) has the molecular formula C₅₀H₂₉NO₂S and a molecular weight of 707.85 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171737995
• Molecular Formula: C₅₀H₂₉NO₂S
• Molecular Weight: 707.85 g/mol
• Exact Mass: 707.19
• IUPAC Name: N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: c1ccc2c(c1)ccc1c2oc2cccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5oc6c7ccccc7ccc6c45)cc3)c21
• InChI: InChI=1S/C50H29NO2S/c1-3-11-36-30(9-1)21-26-40-47-35(14-7-16-43(47)52-49(36)40)32-19-23-33(24-20-32)51(34-25-28-39-38-13-5-6-18-45(38)54-46(39)29-34)42-15-8-17-44-48(42)41-27-22-31-10-2-4-12-37(31)50(41)53-44/h1-29H
• InChIKey: PFNGOKFPJGCTGX-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 29.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.85
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171737995) is N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is c1ccc2c(c1)ccc1c2oc2cccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5oc6c7ccccc7ccc6c45)cc3)c21.

What is the InChIKey of N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is PFNGOKFPJGCTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO2S/c1-3-11-36-30(9-1)21-26-40-47-35(14-7-16-43(47)52-49(36)40)32-19-23-33(24-20-32)51(34-25-28-39-38-13-5-6-18-45(38)54-46(39)29-34)42-15-8-17-44-48(42)41-27-22-31-10-2-4-12-37(31)50(41)53-44/h1-29H.

What are the key properties of N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 707.85 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171737995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171737995 — identifiers, structure, computed properties (public domain)

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