3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline

C50H33NS — CID 168767379

IUPAC3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c([2H])c(-c4cccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)c32)c1[2H]
InChIInChI=1S/C50H33NS/c1-3-17-42-34(11-1)13-8-20-44(42)36-25-29-39(30-26-36)51(40-31-27-37(28-32-40)45-21-9-14-35-12-2-4-18-43(35)45)41-16-7-15-38(33-41)46-22-10-24-49-50(46)47-19-5-6-23-48(47)52-49/h1-33H/i5D,6D,10D,19D,22D,23D,24D
InChIKeyFQOHVNSNKMWUHH-LVYKNJDOSA-N
MW686.93 g/mol
LogP14.83
Rot. Bonds6

About 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline

3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline (PubChem CID 168767379) has the molecular formula C50H33NS and a molecular weight of 686.93 g/mol. Its IUPAC name is 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound Name3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline
PubChem CID168767379
Molecular FormulaC50H33NS
Molecular Weight686.93 g/mol
Exact Mass686.28
IUPAC Name3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c([2H])c(-c4cccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)c32)c1[2H]
InChIInChI=1S/C50H33NS/c1-3-17-42-34(11-1)13-8-20-44(42)36-25-29-39(30-26-36)51(40-31-27-37(28-32-40)45-21-9-14-35-12-2-4-18-43(35)45)41-16-7-15-38(33-41)46-22-10-24-49-50(46)47-19-5-6-23-48(47)52-49/h1-33H/i5D,6D,10D,19D,22D,23D,24D
InChIKeyFQOHVNSNKMWUHH-LVYKNJDOSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767655
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 168766928
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 171452136
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172501995
3-dibenzothiophen-2-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767039
N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171452028
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 170272717
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171452161
N-(3-dibenzothiophen-1-ylphenyl)-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767282
N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline (CID 168767379) is 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c([2H])c(-c4cccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cccc7ccccc67)cc5)c4)c32)c1[2H].
What is the InChIKey of 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline?
The InChIKey is FQOHVNSNKMWUHH-LVYKNJDOSA-N. The full InChI is InChI=1S/C50H33NS/c1-3-17-42-34(11-1)13-8-20-44(42)36-25-29-39(30-26-36)51(40-31-27-37(28-32-40)45-21-9-14-35-12-2-4-18-43(35)45)41-16-7-15-38(33-41)46-22-10-24-49-50(46)47-19-5-6-23-48(47)52-49/h1-33H/i5D,6D,10D,19D,22D,23D,24D.
What are the key properties of 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline?
3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 686.93 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 168767379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).