2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine

C59H37N3OS2 — CID 139422349

IUPAC2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3sc3ccc(N(c5ccc(-c6cccnc6)cc5)c5ccc6oc7ccccc7c6c5)cc34)cc2)cc1
InChIInChI=1S/C59H37N3OS2/c1-2-10-38(11-3-1)39-19-25-43(26-20-39)62(46-27-30-49-48-14-5-7-18-56(48)64-58(49)36-46)53-16-8-15-50-52-35-45(29-32-57(52)65-59(50)53)61(42-23-21-40(22-24-42)41-12-9-33-60-37-41)44-28-31-55-51(34-44)47-13-4-6-17-54(47)63-55/h1-37H
InChIKeyKGPGYFDYYYJDBO-UHFFFAOYSA-N
MW868.10 g/mol
LogP17.99
Rot. Bonds8

About 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine

2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine (PubChem CID 139422349) has the molecular formula C59H37N3OS2 and a molecular weight of 868.10 g/mol. Its IUPAC name is 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine.

Molecular Properties

Compound Name2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine
PubChem CID139422349
Molecular FormulaC59H37N3OS2
Molecular Weight868.10 g/mol
Exact Mass867.24
IUPAC Name2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3sc3ccc(N(c5ccc(-c6cccnc6)cc5)c5ccc6oc7ccccc7c6c5)cc34)cc2)cc1
InChIInChI=1S/C59H37N3OS2/c1-2-10-38(11-3-1)39-19-25-43(26-20-39)62(46-27-30-49-48-14-5-7-18-56(48)64-58(49)36-46)53-16-8-15-50-52-35-45(29-32-57(52)65-59(50)53)61(42-23-21-40(22-24-42)41-12-9-33-60-37-41)44-28-31-55-51(34-44)47-13-4-6-17-54(47)63-55/h1-37H
InChIKeyKGPGYFDYYYJDBO-UHFFFAOYSA-N
XLogP17.99
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.10
LogP ≤ 517.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine?
The IUPAC name of 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine (CID 139422349) is 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine.
What is the SMILES notation for 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine?
The canonical SMILES for 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3sc3ccc(N(c5ccc(-c6cccnc6)cc5)c5ccc6oc7ccccc7c6c5)cc34)cc2)cc1.
What is the InChIKey of 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine?
The InChIKey is KGPGYFDYYYJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3OS2/c1-2-10-38(11-3-1)39-19-25-43(26-20-39)62(46-27-30-49-48-14-5-7-18-56(48)64-58(49)36-46)53-16-8-15-50-52-35-45(29-32-57(52)65-59(50)53)61(42-23-21-40(22-24-42)41-12-9-33-60-37-41)44-28-31-55-51(34-44)47-13-4-6-17-54(47)63-55/h1-37H.
What are the key properties of 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine?
2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine has a molecular weight of 868.10 g/mol, XLogP of 17.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine is sourced from PubChem (CID 139422349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).