3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline

C34H21NS — CID 134250119

IUPAC3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline
SMILESC#Cc1ccc(N(c2ccccc2)c2cccc(C#Cc3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C34H21NS/c1-2-25-17-20-29(21-18-25)35(28-10-4-3-5-11-28)30-12-8-9-26(23-30)15-16-27-19-22-32-31-13-6-7-14-33(31)36-34(32)24-27/h1,3-14,17-24H
InChIKeyKHNOVGOJRVHXOC-UHFFFAOYSA-N
MW475.62 g/mol
LogP8.91
Rot. Bonds3

About 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline

3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline (PubChem CID 134250119) has the molecular formula C34H21NS and a molecular weight of 475.62 g/mol. Its IUPAC name is 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline
PubChem CID134250119
Molecular FormulaC34H21NS
Molecular Weight475.62 g/mol
Exact Mass475.14
IUPAC Name3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline
SMILESC#Cc1ccc(N(c2ccccc2)c2cccc(C#Cc3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C34H21NS/c1-2-25-17-20-29(21-18-25)35(28-10-4-3-5-11-28)30-12-8-9-26(23-30)15-16-27-19-22-32-31-13-6-7-14-33(31)36-34(32)24-27/h1,3-14,17-24H
InChIKeyKHNOVGOJRVHXOC-UHFFFAOYSA-N
XLogP8.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338

Frequently Asked Questions

What is the IUPAC name of 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline?
The IUPAC name of 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline (CID 134250119) is 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline.
What is the SMILES notation for 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline?
The canonical SMILES for 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline is C#Cc1ccc(N(c2ccccc2)c2cccc(C#Cc3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline?
The InChIKey is KHNOVGOJRVHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NS/c1-2-25-17-20-29(21-18-25)35(28-10-4-3-5-11-28)30-12-8-9-26(23-30)15-16-27-19-22-32-31-13-6-7-14-33(31)36-34(32)24-27/h1,3-14,17-24H.
What are the key properties of 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline?
3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline has a molecular weight of 475.62 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dibenzothiophen-3-ylethynyl)-N-(4-ethynylphenyl)-N-phenylaniline is sourced from PubChem (CID 134250119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).