N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine

C46H29NOS — CID 163645990

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine
SMILESc1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C46H29NOS/c1-2-10-32-27-34(20-19-30(32)9-1)33-11-7-12-36(28-33)47(37-25-26-44-42(29-37)39-13-3-5-17-43(39)48-44)35-23-21-31(22-24-35)38-15-8-16-41-40-14-4-6-18-45(40)49-46(38)41/h1-29H
InChIKeyIIGGBNHEJDXVGC-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.91
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine (PubChem CID 163645990) has the molecular formula C46H29NOS and a molecular weight of 643.81 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine
PubChem CID163645990
Molecular FormulaC46H29NOS
Molecular Weight643.81 g/mol
Exact Mass643.20
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine
SMILESc1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3oc4ccccc4c3c2)c1
InChIInChI=1S/C46H29NOS/c1-2-10-32-27-34(20-19-30(32)9-1)33-11-7-12-36(28-33)47(37-25-26-44-42(29-37)39-13-3-5-17-43(39)48-44)35-23-21-31(22-24-35)38-15-8-16-41-40-14-4-6-18-45(40)49-46(38)41/h1-29H
InChIKeyIIGGBNHEJDXVGC-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-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine (CID 163645990) is N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine is c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3oc4ccccc4c3c2)c1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine?
The InChIKey is IIGGBNHEJDXVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-10-32-27-34(20-19-30(32)9-1)33-11-7-12-36(28-33)47(37-25-26-44-42(29-37)39-13-3-5-17-43(39)48-44)35-23-21-31(22-24-35)38-15-8-16-41-40-14-4-6-18-45(40)49-46(38)41/h1-29H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-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-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-2-amine is sourced from PubChem (CID 163645990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).