N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine

C47H30N2S2 — CID 171455316

IUPACN-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc5ccccc5c4)c3)c3c4nc(-c5ccccc5)sc4cc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C47H30N2S2/c1-3-12-31(13-4-1)33-24-26-38(27-25-33)49(39-19-11-18-36(29-39)37-23-22-32-14-7-8-17-35(32)28-37)46-44-40-20-9-10-21-41(40)50-42(44)30-43-45(46)48-47(51-43)34-15-5-2-6-16-34/h1-30H
InChIKeyQJVDTMYQVSOTGC-UHFFFAOYSA-N
MW686.91 g/mol
LogP14.29
Rot. Bonds6

About N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine

N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine (PubChem CID 171455316) has the molecular formula C47H30N2S2 and a molecular weight of 686.91 g/mol. Its IUPAC name is N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine.

Molecular Properties

Compound NameN-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine
PubChem CID171455316
Molecular FormulaC47H30N2S2
Molecular Weight686.91 g/mol
Exact Mass686.19
IUPAC NameN-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccc5ccccc5c4)c3)c3c4nc(-c5ccccc5)sc4cc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C47H30N2S2/c1-3-12-31(13-4-1)33-24-26-38(27-25-33)49(39-19-11-18-36(29-39)37-23-22-32-14-7-8-17-35(32)28-37)46-44-40-20-9-10-21-41(40)50-42(44)30-43-45(46)48-47(51-43)34-15-5-2-6-16-34/h1-30H
InChIKeyQJVDTMYQVSOTGC-UHFFFAOYSA-N
XLogP14.29
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411539
3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171455678
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
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
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 174256379
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-9-amine
CID 167123743
N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-1,3-benzothiazol-4-amine
CID 163726949

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine?
The IUPAC name of N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine (CID 171455316) is N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine.
What is the SMILES notation for N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine?
The canonical SMILES for N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccc5ccccc5c4)c3)c3c4nc(-c5ccccc5)sc4cc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine?
The InChIKey is QJVDTMYQVSOTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2S2/c1-3-12-31(13-4-1)33-24-26-38(27-25-33)49(39-19-11-18-36(29-39)37-23-22-32-14-7-8-17-35(32)28-37)46-44-40-20-9-10-21-41(40)50-42(44)30-43-45(46)48-47(51-43)34-15-5-2-6-16-34/h1-30H.
What are the key properties of N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine?
N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine has a molecular weight of 686.91 g/mol, XLogP of 14.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine is sourced from PubChem (CID 171455316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).