N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline

C50H33NS — CID 170038269

IUPACN-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C50H33NS/c1-2-10-34(11-3-1)36-20-26-41(27-21-36)51(42-28-22-37(23-29-42)40-19-18-35-12-4-5-13-39(35)32-40)43-30-24-38(25-31-43)47-33-49-50(45-15-7-6-14-44(45)47)46-16-8-9-17-48(46)52-49/h1-33H
InChIKeyBJJULXPJVDMPRT-UHFFFAOYSA-N
MW679.89 g/mol
LogP14.83
Rot. Bonds6

About N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline

N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline (PubChem CID 170038269) has the molecular formula C50H33NS and a molecular weight of 679.89 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline
PubChem CID170038269
Molecular FormulaC50H33NS
Molecular Weight679.89 g/mol
Exact Mass679.23
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C50H33NS/c1-2-10-34(11-3-1)36-20-26-41(27-21-36)51(42-28-22-37(23-29-42)40-19-18-35-12-4-5-13-39(35)32-40)43-30-24-38(25-31-43)47-33-49-50(45-15-7-6-14-44(45)47)46-16-8-9-17-48(46)52-49/h1-33H
InChIKeyBJJULXPJVDMPRT-UHFFFAOYSA-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 ≤ 500679.89
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 135277605
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 170038101
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-2-phenylaniline
CID 170037218
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
N-(3-dibenzothiophen-1-ylphenyl)-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767282
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline (CID 170038269) is N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline?
The InChIKey is BJJULXPJVDMPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS/c1-2-10-34(11-3-1)36-20-26-41(27-21-36)51(42-28-22-37(23-29-42)40-19-18-35-12-4-5-13-39(35)32-40)43-30-24-38(25-31-43)47-33-49-50(45-15-7-6-14-44(45)47)46-16-8-9-17-48(46)52-49/h1-33H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline?
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline has a molecular weight of 679.89 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 N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 170038269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).