1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine

C30H22N2S — CID 122666295

IUPAC1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(Nc3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C30H22N2S/c1-3-11-24(12-4-1)32(25-13-5-2-6-14-25)26-15-9-10-22(20-26)31-23-18-19-30-28(21-23)27-16-7-8-17-29(27)33-30/h1-21,31H
InChIKeyCXGAYVGGWCOZPJ-UHFFFAOYSA-N
MW442.59 g/mol
LogP9.27
Rot. Bonds5

About 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine

1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 122666295) has the molecular formula C30H22N2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID122666295
Molecular FormulaC30H22N2S
Molecular Weight442.59 g/mol
Exact Mass442.15
IUPAC Name1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(Nc3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C30H22N2S/c1-3-11-24(12-4-1)32(25-13-5-2-6-14-25)26-15-9-10-22(20-26)31-23-18-19-30-28(21-23)27-16-7-8-17-29(27)33-30/h1-21,31H
InChIKeyCXGAYVGGWCOZPJ-UHFFFAOYSA-N
XLogP9.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-amine
CID 131980060
8-N-naphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine
CID 131979973
8-N-dibenzothiophen-3-yl-2-N,8-N-diphenyldibenzofuran-2,8-diamine
CID 129194325
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
7-N,7-N-diphenyl-3-N-(3-phenylphenyl)dibenzothiophene-3,7-diamine
CID 131979998
5-(7-anilinodibenzothiophen-2-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 131980064
5-N,5-N,10-N-triphenylnaphtho[2,1-b][1]benzothiole-5,10-diamine
CID 129194520
3-N-dibenzothiophen-2-yl-1-N,5-diphenylbenzene-1,3-diamine
CID 139380088
7-N-dibenzofuran-2-yl-2-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131980025
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine (CID 122666295) is 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(Nc3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is CXGAYVGGWCOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2S/c1-3-11-24(12-4-1)32(25-13-5-2-6-14-25)26-15-9-10-22(20-26)31-23-18-19-30-28(21-23)27-16-7-8-17-29(27)33-30/h1-21,31H.
What are the key properties of 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine?
1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 442.59 g/mol, XLogP of 9.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-2-yl-3-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 122666295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).