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

C46H29NOS — CID 163667283

IUPACN-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5oc6c7ccccc7ccc6c45)cc3)c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C46H29NOS/c1-2-11-30(12-3-1)33-14-8-15-35(29-33)47(41-20-9-19-39-38-17-6-7-22-43(38)49-46(39)41)34-26-23-32(24-27-34)36-18-10-21-42-44(36)40-28-25-31-13-4-5-16-37(31)45(40)48-42/h1-29H
InChIKeyIZOPKMPDJNYLDP-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.91
Rot. Bonds5

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

N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 163667283) has the molecular formula C46H29NOS and a molecular weight of 643.81 g/mol. Its IUPAC name is N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
PubChem CID163667283
Molecular FormulaC46H29NOS
Molecular Weight643.81 g/mol
Exact Mass643.20
IUPAC NameN-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5oc6c7ccccc7ccc6c45)cc3)c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C46H29NOS/c1-2-11-30(12-3-1)33-14-8-15-35(29-33)47(41-20-9-19-39-38-17-6-7-22-43(38)49-46(39)41)34-26-23-32(24-27-34)36-18-10-21-42-44(36)40-28-25-31-13-4-5-16-37(31)45(40)48-42/h1-29H
InChIKeyIZOPKMPDJNYLDP-UHFFFAOYSA-N
XLogP13.91
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine (CID 163667283) is N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine is c1ccc(-c2cccc(N(c3ccc(-c4cccc5oc6c7ccccc7ccc6c45)cc3)c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is IZOPKMPDJNYLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-11-30(12-3-1)33-14-8-15-35(29-33)47(41-20-9-19-39-38-17-6-7-22-43(38)49-46(39)41)34-26-23-32(24-27-34)36-18-10-21-42-44(36)40-28-25-31-13-4-5-16-37(31)45(40)48-42/h1-29H.
What are the key properties of N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine?
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 643.81 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 163667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).