N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine

C59H38N2S — CID 170652888

IUPACN-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5cc4-c4ccc5cc(-c6ccccc6)ccc5c4)cc3)c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C59H38N2S/c1-3-12-39(13-4-1)43-18-11-19-50(36-43)61(51-31-32-53-57(38-51)62-56-33-28-41-16-7-9-20-52(41)58(53)56)49-29-26-42(27-30-49)59-54(37-48-17-8-10-21-55(48)60-59)47-25-24-45-34-44(22-23-46(45)35-47)40-14-5-2-6-15-40/h1-38H
InChIKeyLIZXUACXRPSXJJ-UHFFFAOYSA-N
MW807.03 g/mol
LogP17.05
Rot. Bonds7

About N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine

N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine (PubChem CID 170652888) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
PubChem CID170652888
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC NameN-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5cc4-c4ccc5cc(-c6ccccc6)ccc5c4)cc3)c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C59H38N2S/c1-3-12-39(13-4-1)43-18-11-19-50(36-43)61(51-31-32-53-57(38-51)62-56-33-28-41-16-7-9-20-52(41)58(53)56)49-29-26-42(27-30-49)59-54(37-48-17-8-10-21-55(48)60-59)47-25-24-45-34-44(22-23-46(45)35-47)40-14-5-2-6-15-40/h1-38H
InChIKeyLIZXUACXRPSXJJ-UHFFFAOYSA-N
XLogP17.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-(3-phenylphenyl)-N-[4-(2-phenylquinolin-3-yl)phenyl]naphthalen-2-amine
CID 170652775
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
N-(3-phenylphenyl)-N-(4-phenylphenyl)-9-(4-phenylquinazolin-2-yl)dibenzothiophen-3-amine
CID 169281011
N-naphthalen-2-yl-N-[4-(2-phenylquinolin-3-yl)phenyl]dibenzothiophen-1-amine
CID 170652892
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine?
The IUPAC name of N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine (CID 170652888) is N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine.
What is the SMILES notation for N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine?
The canonical SMILES for N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine is c1ccc(-c2cccc(N(c3ccc(-c4nc5ccccc5cc4-c4ccc5cc(-c6ccccc6)ccc5c4)cc3)c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1.
What is the InChIKey of N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine?
The InChIKey is LIZXUACXRPSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-3-12-39(13-4-1)43-18-11-19-50(36-43)61(51-31-32-53-57(38-51)62-56-33-28-41-16-7-9-20-52(41)58(53)56)49-29-26-42(27-30-49)59-54(37-48-17-8-10-21-55(48)60-59)47-25-24-45-34-44(22-23-46(45)35-47)40-14-5-2-6-15-40/h1-38H.
What are the key properties of N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine?
N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine has a molecular weight of 807.03 g/mol, XLogP of 17.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6-phenylnaphthalen-2-yl)quinolin-2-yl]phenyl]-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-9-amine is sourced from PubChem (CID 170652888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).