1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine

C54H37N3S2 — CID 146550696

IUPAC1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2sc2cccc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)c5c(c4)sc4ccccc45)c23)cc1
InChIInChI=1S/C54H37N3S2/c1-6-20-38(21-7-1)55(39-22-8-2-9-23-39)47-33-18-31-45-53-46(32-19-35-50(53)59-54(45)47)57(42-28-14-5-15-29-42)43-36-48(52-44-30-16-17-34-49(44)58-51(52)37-43)56(40-24-10-3-11-25-40)41-26-12-4-13-27-41/h1-37H
InChIKeyBAWSOSKFZLDKAJ-UHFFFAOYSA-N
MW792.05 g/mol
LogP16.83
Rot. Bonds9

About 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine

1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine (PubChem CID 146550696) has the molecular formula C54H37N3S2 and a molecular weight of 792.05 g/mol. Its IUPAC name is 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
PubChem CID146550696
Molecular FormulaC54H37N3S2
Molecular Weight792.05 g/mol
Exact Mass791.24
IUPAC Name1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2sc2cccc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)c5c(c4)sc4ccccc45)c23)cc1
InChIInChI=1S/C54H37N3S2/c1-6-20-38(21-7-1)55(39-22-8-2-9-23-39)47-33-18-31-45-53-46(32-19-35-50(53)59-54(45)47)57(42-28-14-5-15-29-42)43-36-48(52-44-30-16-17-34-49(44)58-51(52)37-43)56(40-24-10-3-11-25-40)41-26-12-4-13-27-41/h1-37H
InChIKeyBAWSOSKFZLDKAJ-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

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
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
CID 146550689
3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine
CID 146551476
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621
CID 174025075
CID 174025075
N-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
2-N-dibenzothiophen-2-yl-7-N-naphthalen-1-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 161330703
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
3-N-dibenzothiophen-1-yl-3-N,8-N,8-N-triphenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,3,8-triamine;3-N-dibenzothiophen-4-yl-3-N,8-N,8-N-triphenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,3,8-triamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyl-9-[4-(N-phenylanilino)phenyl]dibenzofuran-2,7-diamine
CID 158125494
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
9-chloro-N,N-diphenyldibenzothiophen-4-amine
CID 139422397
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine (CID 146550696) is 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc3c2sc2cccc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)c5c(c4)sc4ccccc45)c23)cc1.
What is the InChIKey of 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine?
The InChIKey is BAWSOSKFZLDKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S2/c1-6-20-38(21-7-1)55(39-22-8-2-9-23-39)47-33-18-31-45-53-46(32-19-35-50(53)59-54(45)47)57(42-28-14-5-15-29-42)43-36-48(52-44-30-16-17-34-49(44)58-51(52)37-43)56(40-24-10-3-11-25-40)41-26-12-4-13-27-41/h1-37H.
What are the key properties of 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine?
1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-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 1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine is sourced from PubChem (CID 146550696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).