3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline

C46H31NS — CID 121323447

IUPAC3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cccc5c4sc4ccc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-3-11-32(12-4-1)34-21-26-38(27-22-34)47(39-28-23-35(24-29-39)33-13-5-2-6-14-33)40-17-9-16-37(31-40)42-19-10-20-43-45-41-18-8-7-15-36(41)25-30-44(45)48-46(42)43/h1-31H
InChIKeyDKCDXJNSBPYQRU-UHFFFAOYSA-N
MW629.83 g/mol
LogP13.68
Rot. Bonds6

About 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline

3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline (PubChem CID 121323447) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
PubChem CID121323447
Molecular FormulaC46H31NS
Molecular Weight629.83 g/mol
Exact Mass629.22
IUPAC Name3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cccc5c4sc4ccc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-3-11-32(12-4-1)34-21-26-38(27-22-34)47(39-28-23-35(24-29-39)33-13-5-2-6-14-33)40-17-9-16-37(31-40)42-19-10-20-43-45-41-18-8-7-15-36(41)25-30-44(45)48-46(42)43/h1-31H
InChIKeyDKCDXJNSBPYQRU-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

N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
CID 121261326
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-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 121296524
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933
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
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767596
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913

Frequently Asked Questions

What is the IUPAC name of 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline (CID 121323447) is 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cccc5c4sc4ccc6ccccc6c45)c3)cc2)cc1.
What is the InChIKey of 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is DKCDXJNSBPYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-3-11-32(12-4-1)34-21-26-38(27-22-34)47(39-28-23-35(24-29-39)33-13-5-2-6-14-33)40-17-9-16-37(31-40)42-19-10-20-43-45-41-18-8-7-15-36(41)25-30-44(45)48-46(42)43/h1-31H.
What are the key properties of 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline?
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline 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 3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 121323447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).