N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline

C46H31NS — CID 164744905

IUPACN-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5ccc6ccccc6c5s4)cc3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-2-8-32(9-3-1)34-18-24-41(25-19-34)47(42-26-20-35(21-27-42)39-16-14-33-10-4-5-12-38(33)30-39)43-28-22-37(23-29-43)45-31-40-17-15-36-11-6-7-13-44(36)46(40)48-45/h1-31H
InChIKeyWHXABKCQRLYQII-UHFFFAOYSA-N
MW629.83 g/mol
LogP13.68
Rot. Bonds6

About N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline

N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline (PubChem CID 164744905) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
PubChem CID164744905
Molecular FormulaC46H31NS
Molecular Weight629.83 g/mol
Exact Mass629.22
IUPAC NameN-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5ccc6ccccc6c5s4)cc3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-2-8-32(9-3-1)34-18-24-41(25-19-34)47(42-26-20-35(21-27-42)39-16-14-33-10-4-5-12-38(33)30-39)43-28-22-37(23-29-43)45-31-40-17-15-36-11-6-7-13-44(36)46(40)48-45/h1-31H
InChIKeyWHXABKCQRLYQII-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-benzo[g][1]benzothiol-2-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 165042446
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthro[9,10-b]thiophen-2-ylphenyl)phenyl]-4-phenylaniline
CID 164744627
4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110
N,N-bis(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-(4-naphthalen-2-ylphenyl)-4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)aniline;4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 163719367
N-[4-[4-(4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 121327844
N-(4-chrysen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 170675871
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]aniline
CID 70808692
3-naphthalen-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 167236634
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline?
The IUPAC name of N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline (CID 164744905) is N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5ccc6ccccc6c5s4)cc3)cc2)cc1.
What is the InChIKey of N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline?
The InChIKey is WHXABKCQRLYQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-2-8-32(9-3-1)34-18-24-41(25-19-34)47(42-26-20-35(21-27-42)39-16-14-33-10-4-5-12-38(33)30-39)43-28-22-37(23-29-43)45-31-40-17-15-36-11-6-7-13-44(36)46(40)48-45/h1-31H.
What are the key properties of N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline?
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline 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-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 164744905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).