6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine

C54H37N3S2 — CID 162493627

IUPAC6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c2c(sc3cc(N(c4ccccc4)c4ccc5c(c4)sc4ccc(N(c6ccccc6)c6ccccc6)cc45)cc(N(c4ccccc4)c4ccccc4)c32)c1[2H]
InChIInChI=1S/C54H37N3S2/c1-6-18-38(19-7-1)55(39-20-8-2-9-21-39)43-31-33-51-48(34-43)46-32-30-44(36-52(46)58-51)56(40-22-10-3-11-23-40)45-35-49(54-47-28-16-17-29-50(47)59-53(54)37-45)57(41-24-12-4-13-25-41)42-26-14-5-15-27-42/h1-37H/i16D,17D,28D,29D
InChIKeyKXXDJEAFGHYWAE-ZUHILWPRSA-N
MW796.07 g/mol
LogP16.83
Rot. Bonds9

About 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine

6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine (PubChem CID 162493627) has the molecular formula C54H37N3S2 and a molecular weight of 796.07 g/mol. Its IUPAC name is 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine.

Molecular Properties

Compound Name6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
PubChem CID162493627
Molecular FormulaC54H37N3S2
Molecular Weight796.07 g/mol
Exact Mass795.27
IUPAC Name6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c2c(sc3cc(N(c4ccccc4)c4ccc5c(c4)sc4ccc(N(c6ccccc6)c6ccccc6)cc45)cc(N(c4ccccc4)c4ccccc4)c32)c1[2H]
InChIInChI=1S/C54H37N3S2/c1-6-18-38(19-7-1)55(39-20-8-2-9-21-39)43-31-33-51-48(34-43)46-32-30-44(36-52(46)58-51)56(40-22-10-3-11-23-40)45-35-49(54-47-28-16-17-29-50(47)59-53(54)37-45)57(41-24-12-4-13-25-41)42-26-14-5-15-27-42/h1-37H/i16D,17D,28D,29D
InChIKeyKXXDJEAFGHYWAE-ZUHILWPRSA-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 ≤ 500796.07
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine with MolForge

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Related Compounds

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,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
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-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
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
CID 146550689
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol
CID 134476318
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
CID 155173000

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine?
The IUPAC name of 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) is 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine.
What is the SMILES notation for 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine?
The canonical SMILES for 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine is [2H]c1c([2H])c([2H])c2c(sc3cc(N(c4ccccc4)c4ccc5c(c4)sc4ccc(N(c6ccccc6)c6ccccc6)cc45)cc(N(c4ccccc4)c4ccccc4)c32)c1[2H].
What is the InChIKey of 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine?
The InChIKey is KXXDJEAFGHYWAE-ZUHILWPRSA-N. The full InChI is InChI=1S/C54H37N3S2/c1-6-18-38(19-7-1)55(39-20-8-2-9-21-39)43-31-33-51-48(34-43)46-32-30-44(36-52(46)58-51)56(40-22-10-3-11-23-40)45-35-49(54-47-28-16-17-29-50(47)59-53(54)37-45)57(41-24-12-4-13-25-41)42-26-14-5-15-27-42/h1-37H/i16D,17D,28D,29D.
What are the key properties of 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine?
6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine has a molecular weight of 796.07 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 6,7,8,9-tetradeuterio-1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine is sourced from PubChem (CID 162493627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).