3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

C52H35NS — CID 168766928

IUPAC3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILES[2H]c1ccc2sc3ccc(-c4cccc(N(c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)cc3c2c1
InChIInChI=1S/C52H35NS/c1-2-10-36(11-3-1)37-20-22-38(23-21-37)39-24-29-44(30-25-39)53(45-31-26-41(27-32-45)48-18-9-13-40-12-4-5-16-47(40)48)46-15-8-14-42(34-46)43-28-33-52-50(35-43)49-17-6-7-19-51(49)54-52/h1-35H/i6D
InChIKeyXRLULCQNICGTLE-RAMDWTOOSA-N
MW706.93 g/mol
LogP15.35
Rot. Bonds7

About 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 168766928) has the molecular formula C52H35NS and a molecular weight of 706.93 g/mol. Its IUPAC name is 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID168766928
Molecular FormulaC52H35NS
Molecular Weight706.93 g/mol
Exact Mass706.26
IUPAC Name3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILES[2H]c1ccc2sc3ccc(-c4cccc(N(c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)cc3c2c1
InChIInChI=1S/C52H35NS/c1-2-10-36(11-3-1)37-20-22-38(23-21-37)39-24-29-44(30-25-39)53(45-31-26-41(27-32-45)48-18-9-13-40-12-4-5-16-47(40)48)46-15-8-14-42(34-46)43-28-33-52-50(35-43)49-17-6-7-19-51(49)54-52/h1-35H/i6D
InChIKeyXRLULCQNICGTLE-RAMDWTOOSA-N
XLogP15.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083
3-dibenzothiophen-2-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767039
2-dibenzothiophen-2-yl-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167324684
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170535406
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987
N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 135277607
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-2-phenyl-N-(4-phenylphenyl)aniline
CID 167236356

Frequently Asked Questions

What is the IUPAC name of 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 168766928) is 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is [2H]c1ccc2sc3ccc(-c4cccc(N(c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)cc3c2c1.
What is the InChIKey of 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is XRLULCQNICGTLE-RAMDWTOOSA-N. The full InChI is InChI=1S/C52H35NS/c1-2-10-36(11-3-1)37-20-22-38(23-21-37)39-24-29-44(30-25-39)53(45-31-26-41(27-32-45)48-18-9-13-40-12-4-5-16-47(40)48)46-15-8-14-42(34-46)43-28-33-52-50(35-43)49-17-6-7-19-51(49)54-52/h1-35H/i6D.
What are the key properties of 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 706.93 g/mol, XLogP of 15.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 168766928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).