N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine

C48H31NS — CID 170272717

IUPACN-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)sc2cc4ccccc4cc23)c1
InChIInChI=1S/C48H31NS/c1-2-13-36-30-47-46(29-35(36)12-1)45-27-26-40(31-48(45)50-47)49(38-24-22-34(23-25-38)43-20-8-14-32-10-3-5-18-41(32)43)39-17-7-16-37(28-39)44-21-9-15-33-11-4-6-19-42(33)44/h1-31H
InChIKeyKNGMTVNWXLXXPV-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine

N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine (PubChem CID 170272717) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
PubChem CID170272717
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)sc2cc4ccccc4cc23)c1
InChIInChI=1S/C48H31NS/c1-2-13-36-30-47-46(29-35(36)12-1)45-27-26-40(31-48(45)50-47)49(38-24-22-34(23-25-38)43-20-8-14-32-10-3-5-18-41(32)43)39-17-7-16-37(28-39)44-21-9-15-33-11-4-6-19-42(33)44/h1-31H
InChIKeyKNGMTVNWXLXXPV-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine with MolForge

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Related Compounds

N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291
3-dibenzothiophen-2-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767039
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 169007183
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-(3-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502469
2-dibenzothiophen-3-yl-N-[3-(2-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326186
N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172501995
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 170130743

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The IUPAC name of N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine (CID 170272717) is N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The canonical SMILES for N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine is c1cc(-c2cccc3ccccc23)cc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)sc2cc4ccccc4cc23)c1.
What is the InChIKey of N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The InChIKey is KNGMTVNWXLXXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-13-36-30-47-46(29-35(36)12-1)45-27-26-40(31-48(45)50-47)49(38-24-22-34(23-25-38)43-20-8-14-32-10-3-5-18-41(32)43)39-17-7-16-37(28-39)44-21-9-15-33-11-4-6-19-42(33)44/h1-31H.
What are the key properties of N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine is sourced from PubChem (CID 170272717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).