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

C44H29NS — CID 170037373

IUPACN-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc5ccccc5c4)c3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C44H29NS/c1-2-9-30(10-3-1)32-19-22-37(23-20-32)45(38-14-8-13-34(28-38)35-18-17-31-11-4-5-12-33(31)27-35)39-24-25-40-36(29-39)21-26-43-44(40)41-15-6-7-16-42(41)46-43/h1-29H
InChIKeyMAFFOFSSGMRTAV-UHFFFAOYSA-N
MW603.79 g/mol
LogP13.16
Rot. Bonds5

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

N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170037373) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170037373
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC NameN-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc5ccccc5c4)c3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C44H29NS/c1-2-9-30(10-3-1)32-19-22-37(23-20-32)45(38-14-8-13-34(28-38)35-18-17-31-11-4-5-12-33(31)27-35)39-24-25-40-36(29-39)21-26-43-44(40)41-15-6-7-16-42(41)46-43/h1-29H
InChIKeyMAFFOFSSGMRTAV-UHFFFAOYSA-N
XLogP13.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 513.16
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-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
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-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (CID 170037373) is N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccc5ccccc5c4)c3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc2)cc1.
What is the InChIKey of N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is MAFFOFSSGMRTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-2-9-30(10-3-1)32-19-22-37(23-20-32)45(38-14-8-13-34(28-38)35-18-17-31-11-4-5-12-33(31)27-35)39-24-25-40-36(29-39)21-26-43-44(40)41-15-6-7-16-42(41)46-43/h1-29H.
What are the key properties of N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine has a molecular weight of 603.79 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170037373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).