1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine

C58H38N2S2 — CID 134222679

IUPAC1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine
SMILESc1ccc(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccc(N(c3ccccc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)c3ccccc23)cc1
InChIInChI=1S/C58H38N2S2/c1-3-19-41(20-4-1)59(43-23-13-17-39(37-43)45-29-15-31-51-49-27-9-11-33-55(49)61-57(45)51)53-35-36-54(48-26-8-7-25-47(48)53)60(42-21-5-2-6-22-42)44-24-14-18-40(38-44)46-30-16-32-52-50-28-10-12-34-56(50)62-58(46)52/h1-38H
InChIKeyLKGPQBXXNXRPJW-UHFFFAOYSA-N
MW827.09 g/mol
LogP17.85
Rot. Bonds8

About 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine

1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine (PubChem CID 134222679) has the molecular formula C58H38N2S2 and a molecular weight of 827.09 g/mol. Its IUPAC name is 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine
PubChem CID134222679
Molecular FormulaC58H38N2S2
Molecular Weight827.09 g/mol
Exact Mass826.25
IUPAC Name1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine
SMILESc1ccc(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccc(N(c3ccccc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)c3ccccc23)cc1
InChIInChI=1S/C58H38N2S2/c1-3-19-41(20-4-1)59(43-23-13-17-39(37-43)45-29-15-31-51-49-27-9-11-33-55(49)61-57(45)51)53-35-36-54(48-26-8-7-25-47(48)53)60(42-21-5-2-6-22-42)44-24-14-18-40(38-44)46-30-16-32-52-50-28-10-12-34-56(50)62-58(46)52/h1-38H
InChIKeyLKGPQBXXNXRPJW-UHFFFAOYSA-N
XLogP17.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine (CID 134222679) is 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine is c1ccc(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccc(N(c3ccccc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)c3ccccc23)cc1.
What is the InChIKey of 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine?
The InChIKey is LKGPQBXXNXRPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S2/c1-3-19-41(20-4-1)59(43-23-13-17-39(37-43)45-29-15-31-51-49-27-9-11-33-55(49)61-57(45)51)53-35-36-54(48-26-8-7-25-47(48)53)60(42-21-5-2-6-22-42)44-24-14-18-40(38-44)46-30-16-32-52-50-28-10-12-34-56(50)62-58(46)52/h1-38H.
What are the key properties of 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine?
1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine has a molecular weight of 827.09 g/mol, XLogP of 17.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine is sourced from PubChem (CID 134222679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).