2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline

C42H29NS — CID 171451333

IUPAC2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3ccc4sc5ccccc5c4c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C42H29NS/c1-3-9-30(10-4-1)32-15-22-36(23-16-32)43(37-24-17-33(18-25-37)31-11-5-2-6-12-31)38-26-19-34(20-27-38)35-21-28-42-40(29-35)39-13-7-8-14-41(39)44-42/h1-29H/i15D,16D,17D,18D,19D,20D,22D,23D,24D,25D,26D,27D
InChIKeyPZQWXDGBMXIUBG-HNQPFYCFSA-N
MW591.84 g/mol
LogP12.53
Rot. Bonds6

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

2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (PubChem CID 171451333) has the molecular formula C42H29NS and a molecular weight of 591.84 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
PubChem CID171451333
Molecular FormulaC42H29NS
Molecular Weight591.84 g/mol
Exact Mass591.28
IUPAC Name2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3ccc4sc5ccccc5c4c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C42H29NS/c1-3-9-30(10-4-1)32-15-22-36(23-16-32)43(37-24-17-33(18-25-37)31-11-5-2-6-12-31)38-26-19-34(20-27-38)35-21-28-42-40(29-35)39-13-7-8-14-41(39)44-42/h1-29H/i15D,16D,17D,18D,19D,20D,22D,23D,24D,25D,26D,27D
InChIKeyPZQWXDGBMXIUBG-HNQPFYCFSA-N
XLogP12.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
4-dibenzothiophen-2-yl-N,N-bis[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123941148
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (CID 171451333) is 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3ccc4sc5ccccc5c4c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The InChIKey is PZQWXDGBMXIUBG-HNQPFYCFSA-N. The full InChI is InChI=1S/C42H29NS/c1-3-9-30(10-4-1)32-15-22-36(23-16-32)43(37-24-17-33(18-25-37)31-11-5-2-6-12-31)38-26-19-34(20-27-38)35-21-28-42-40(29-35)39-13-7-8-14-41(39)44-42/h1-29H/i15D,16D,17D,18D,19D,20D,22D,23D,24D,25D,26D,27D.
What are the key properties of 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline has a molecular weight of 591.84 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is sourced from PubChem (CID 171451333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).