1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine

C54H37N3S2 — CID 146550689

IUPAC1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3sc4c(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)c6c(c5)sc5ccccc56)cccc4c3c2)cc1
InChIInChI=1S/C54H37N3S2/c1-6-19-38(20-7-1)55(39-21-8-2-9-22-39)43-33-34-51-47(35-43)45-30-18-31-48(54(45)59-51)57(42-27-14-5-15-28-42)44-36-49(53-46-29-16-17-32-50(46)58-52(53)37-44)56(40-23-10-3-11-24-40)41-25-12-4-13-26-41/h1-37H
InChIKeyPMNCXXHCLPLKPW-UHFFFAOYSA-N
MW792.05 g/mol
LogP16.83
Rot. Bonds9

About 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine

1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine (PubChem CID 146550689) 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-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
PubChem CID146550689
Molecular FormulaC54H37N3S2
Molecular Weight792.05 g/mol
Exact Mass791.24
IUPAC Name1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3sc4c(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)c6c(c5)sc5ccccc56)cccc4c3c2)cc1
InChIInChI=1S/C54H37N3S2/c1-6-19-38(20-7-1)55(39-21-8-2-9-22-39)43-33-34-51-47(35-43)45-30-18-31-48(54(45)59-51)57(42-27-14-5-15-28-42)44-36-49(53-46-29-16-17-32-50(46)58-52(53)37-44)56(40-23-10-3-11-24-40)41-25-12-4-13-26-41/h1-37H
InChIKeyPMNCXXHCLPLKPW-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-[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
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
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-(N-[8-[3-(N-[3-(N-[4-(N-dibenzothiophen-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]dibenzothiophen-2-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 163460336
N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159690784
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
6-N-(4-chlorodibenzothiophen-1-yl)-2-N,2-N,6-N-triphenyldibenzothiophene-2,6-diamine
CID 146551054
7-N-dibenzothiophen-1-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-phenanthren-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 159620715
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621
3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine
CID 146551476

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine (CID 146550689) is 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine is c1ccc(N(c2ccccc2)c2ccc3sc4c(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)c6c(c5)sc5ccccc56)cccc4c3c2)cc1.
What is the InChIKey of 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine?
The InChIKey is PMNCXXHCLPLKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S2/c1-6-19-38(20-7-1)55(39-21-8-2-9-22-39)43-33-34-51-47(35-43)45-30-18-31-48(54(45)59-51)57(42-27-14-5-15-28-42)44-36-49(53-46-29-16-17-32-50(46)58-52(53)37-44)56(40-23-10-3-11-24-40)41-25-12-4-13-26-41/h1-37H.
What are the key properties of 1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine?
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-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-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine is sourced from PubChem (CID 146550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).