2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine

C54H37N3S2 — CID 162493621

IUPAC2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
SMILESc1ccc(N(c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)sc2ccccc23)c2cc3sc4ccccc4c3cc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H37N3S2/c1-6-20-38(21-7-1)55(39-22-8-2-9-23-39)47-36-46-44-30-16-18-32-50(44)58-52(46)37-48(47)57(42-28-14-5-15-29-42)43-34-49(54-45-31-17-19-33-51(45)59-53(54)35-43)56(40-24-10-3-11-25-40)41-26-12-4-13-27-41/h1-37H
InChIKeyDJLINQXBANMXOM-UHFFFAOYSA-N
MW792.05 g/mol
LogP16.83
Rot. Bonds9

About 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine

2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine (PubChem CID 162493621) has the molecular formula C54H37N3S2 and a molecular weight of 792.05 g/mol. Its IUPAC name is 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine.

Molecular Properties

Compound Name2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
PubChem CID162493621
Molecular FormulaC54H37N3S2
Molecular Weight792.05 g/mol
Exact Mass791.24
IUPAC Name2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
SMILESc1ccc(N(c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)sc2ccccc23)c2cc3sc4ccccc4c3cc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H37N3S2/c1-6-20-38(21-7-1)55(39-22-8-2-9-23-39)47-36-46-44-30-16-18-32-50(44)58-52(46)37-48(47)57(42-28-14-5-15-29-42)43-34-49(54-45-31-17-19-33-51(45)59-53(54)35-43)56(40-24-10-3-11-25-40)41-26-12-4-13-27-41/h1-37H
InChIKeyDJLINQXBANMXOM-UHFFFAOYSA-N
XLogP16.83
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.05
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
9-N-dibenzothiophen-2-yl-7-N-dibenzothiophen-3-yl-5-N,5-N,7-N,9-N-tetraphenylnaphtho[1,2-b][1]benzothiole-5,7,9-triamine
CID 155172859
1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 146550696
1-N-naphtho[1,2-b][1]benzothiol-8-yl-1-N,3-N-diphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
CID 146550645
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
CID 146550689
3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine
CID 171449068
3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine
CID 146551476
3-N-dibenzofuran-3-yl-1-N-dibenzothiophen-2-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;3-N-dibenzothiophen-2-yl-1-N-dibenzothiophen-3-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
CID 160969253
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophene-1,3-diamine;1-N,1-N,3-N-triphenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine;1-N,3-N,3-N-triphenyl-1-N-[8-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 163676818
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
CID 162493627
4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol
CID 134476318

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine?
The IUPAC name of 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine (CID 162493621) is 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine.
What is the SMILES notation for 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine?
The canonical SMILES for 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine is c1ccc(N(c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)sc2ccccc23)c2cc3sc4ccccc4c3cc2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine?
The InChIKey is DJLINQXBANMXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S2/c1-6-20-38(21-7-1)55(39-22-8-2-9-23-39)47-36-46-44-30-16-18-32-50(44)58-52(46)37-48(47)57(42-28-14-5-15-29-42)43-34-49(54-45-31-17-19-33-51(45)59-53(54)35-43)56(40-24-10-3-11-25-40)41-26-12-4-13-27-41/h1-37H.
What are the key properties of 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine?
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine has a molecular weight of 792.05 g/mol, XLogP of 16.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine is sourced from PubChem (CID 162493621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).