N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

C₅₈H₃₆N₂OS — CID 171737389

About N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171737389) has the molecular formula C₅₈H₃₆N₂OS and a molecular weight of 809.01 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171737389
• Molecular Formula: C₅₈H₃₆N₂OS
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.25
• IUPAC Name: N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cccc(N(c5cccc(-c6cccc7sc8ccccc8c67)c5)c5cccc6oc7c8ccccc8ccc7c56)c4)ccc32)cc1
• InChI: InChI=1S/C58H36N2OS/c1-2-17-41(18-3-1)60-50-25-8-6-22-46(50)49-36-39(31-33-51(49)60)38-15-10-19-42(34-38)59(52-26-13-27-53-57(52)48-32-30-37-14-4-5-21-45(37)58(48)61-53)43-20-11-16-40(35-43)44-24-12-29-55-56(44)47-23-7-9-28-54(47)62-55/h1-36H
• InChIKey: SKSAXDMGNWBTLI-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (CID 171737389) is N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is c1ccc(-n2c3ccccc3c3cc(-c4cccc(N(c5cccc(-c6cccc7sc8ccccc8c67)c5)c5cccc6oc7c8ccccc8ccc7c56)c4)ccc32)cc1.

What is the InChIKey of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is SKSAXDMGNWBTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2OS/c1-2-17-41(18-3-1)60-50-25-8-6-22-46(50)49-36-39(31-33-51(49)60)38-15-10-19-42(34-38)59(52-26-13-27-53-57(52)48-32-30-37-14-4-5-21-45(37)58(48)61-53)43-20-11-16-40(35-43)44-24-12-29-55-56(44)47-23-7-9-28-54(47)62-55/h1-36H.

What are the key properties of N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 809.01 g/mol, XLogP of 17.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171737389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171737389 — identifiers, structure, computed properties (public domain)

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