2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline

C46H31NS — CID 168766997

IUPAC2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(-c2cccc3sc4ccccc4c23)c([2H])c(N(c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C46H31NS/c1-2-11-32(12-3-1)33-23-27-37(28-24-33)47(38-29-25-35(26-30-38)41-19-9-14-34-13-4-5-17-40(34)41)39-16-8-15-36(31-39)42-20-10-22-45-46(42)43-18-6-7-21-44(43)48-45/h1-31H/i8D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D,31D
InChIKeyBCYXTZHXYPGFST-MAFYNLMXSA-N
MW641.90 g/mol
LogP13.68
Rot. Bonds6

About 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline

2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (PubChem CID 168766997) has the molecular formula C46H31NS and a molecular weight of 641.90 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
PubChem CID168766997
Molecular FormulaC46H31NS
Molecular Weight641.90 g/mol
Exact Mass641.29
IUPAC Name2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(-c2cccc3sc4ccccc4c23)c([2H])c(N(c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C46H31NS/c1-2-11-32(12-3-1)33-23-27-37(28-24-33)47(38-29-25-35(26-30-38)41-19-9-14-34-13-4-5-17-40(34)41)39-16-8-15-36(31-39)42-20-10-22-45-46(42)43-18-6-7-21-44(43)48-45/h1-31H/i8D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D,31D
InChIKeyBCYXTZHXYPGFST-MAFYNLMXSA-N
XLogP13.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline with MolForge

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Related Compounds

2,3,5,6-tetradeuterio-N-(3-dibenzothiophen-1-ylphenyl)-4-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767708
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452597
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451876
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171451292
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451313
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171452275
2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171451985
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527786
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451213
9,9-diphenyl-N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 168767093
9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451632
N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767028

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The IUPAC name of 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (CID 168766997) is 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.
What is the SMILES notation for 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The canonical SMILES for 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is [2H]c1c([2H])c(-c2cccc3sc4ccccc4c23)c([2H])c(N(c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c1[2H].
What is the InChIKey of 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The InChIKey is BCYXTZHXYPGFST-MAFYNLMXSA-N. The full InChI is InChI=1S/C46H31NS/c1-2-11-32(12-3-1)33-23-27-37(28-24-33)47(38-29-25-35(26-30-38)41-19-9-14-34-13-4-5-17-40(34)41)39-16-8-15-36(31-39)42-20-10-22-45-46(42)43-18-6-7-21-44(43)48-45/h1-31H/i8D,15D,16D,23D,24D,25D,26D,27D,28D,29D,30D,31D.
What are the key properties of 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline has a molecular weight of 641.90 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetradeuterio-5-dibenzothiophen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is sourced from PubChem (CID 168766997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).