N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline

C46H31NS — CID 170038101

IUPACN-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-3-13-32(14-4-1)33-23-27-36(28-24-33)47(43-21-11-9-17-38(43)34-15-5-2-6-16-34)37-29-25-35(26-30-37)42-31-45-46(40-19-8-7-18-39(40)42)41-20-10-12-22-44(41)48-45/h1-31H
InChIKeyKTZGMBKTJSUWOM-UHFFFAOYSA-N
MW629.83 g/mol
LogP13.68
Rot. Bonds6

About N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline

N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 170038101) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
PubChem CID170038101
Molecular FormulaC46H31NS
Molecular Weight629.83 g/mol
Exact Mass629.22
IUPAC NameN-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-3-13-32(14-4-1)33-23-27-36(28-24-33)47(43-21-11-9-17-38(43)34-15-5-2-6-16-34)37-29-25-35(26-30-37)42-31-45-46(40-19-8-7-18-39(40)42)41-20-10-12-22-44(41)48-45/h1-31H
InChIKeyKTZGMBKTJSUWOM-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-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170038276
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170037663
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)fluoren-4-amine
CID 170044787
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline
CID 170038269
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-2-phenylaniline
CID 170037218
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
CID 118616866
2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167087126
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-[3-[2-(N-dibenzothiophen-1-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-1-amine
CID 167087062
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502933
N-[4-(2-phenylphenyl)phenyl]-N-[3-[2-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 164744330
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline (CID 170038101) is N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)c3ccccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is KTZGMBKTJSUWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-3-13-32(14-4-1)33-23-27-36(28-24-33)47(43-21-11-9-17-38(43)34-15-5-2-6-16-34)37-29-25-35(26-30-37)42-31-45-46(40-19-8-7-18-39(40)42)41-20-10-12-22-44(41)48-45/h1-31H.
What are the key properties of N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline?
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(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 N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170038101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).