N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline

C46H31NS — CID 121261326

IUPACN-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5cccc6c5sc5ccc7ccccc7c56)c4)cc3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-3-11-32(12-4-1)33-21-26-39(27-22-33)47(38-16-5-2-6-17-38)40-28-23-34(24-29-40)36-14-9-15-37(31-36)42-19-10-20-43-45-41-18-8-7-13-35(41)25-30-44(45)48-46(42)43/h1-31H
InChIKeyJLRJEINAIBZJTL-UHFFFAOYSA-N
MW629.83 g/mol
LogP13.68
Rot. Bonds6

About N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline

N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline (PubChem CID 121261326) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
PubChem CID121261326
Molecular FormulaC46H31NS
Molecular Weight629.83 g/mol
Exact Mass629.22
IUPAC NameN-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5cccc6c5sc5ccc7ccccc7c56)c4)cc3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-3-11-32(12-4-1)33-21-26-39(27-22-33)47(38-16-5-2-6-17-38)40-28-23-34(24-29-40)36-14-9-15-37(31-36)42-19-10-20-43-45-41-18-8-7-13-35(41)25-30-44(45)48-46(42)43/h1-31H
InChIKeyJLRJEINAIBZJTL-UHFFFAOYSA-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 ≤ 500629.83
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
CID 90076337
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-N-(3-phenylphenyl)fluoren-2-amine
CID 170043862
N-(4-chrysen-6-ylphenyl)-3-[6-[3-[4-(N-(4-chrysen-6-ylphenyl)-4-dibenzothiophen-4-ylanilino)phenyl]phenyl]dibenzothiophen-1-yl]-N-(4-phenylphenyl)aniline
CID 170137054
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]aniline
CID 70808692
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline (CID 121261326) is N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5cccc6c5sc5ccc7ccccc7c56)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline?
The InChIKey is JLRJEINAIBZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-3-11-32(12-4-1)33-21-26-39(27-22-33)47(38-16-5-2-6-17-38)40-28-23-34(24-29-40)36-14-9-15-37(31-36)42-19-10-20-43-45-41-18-8-7-13-35(41)25-30-44(45)48-46(42)43/h1-31H.
What are the key properties of N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline?
N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline has a molecular weight of 629.83 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 N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 121261326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).