N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine

C53H34N2S2 — CID 171411539

IUPACN-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(-c3nc4c(ccc5sc6ccc(N(c7ccc(-c8ccc9ccccc9c8)cc7)c7cccc(-c8ccccc8)c7)cc6c54)s3)cc2)cc1
InChIInChI=1S/C53H34N2S2/c1-3-10-35(11-4-1)38-18-21-40(22-19-38)53-54-52-50(57-53)31-30-49-51(52)47-34-46(28-29-48(47)56-49)55(45-17-9-16-42(33-45)36-12-5-2-6-13-36)44-26-24-39(25-27-44)43-23-20-37-14-7-8-15-41(37)32-43/h1-34H
InChIKeyMIPGXVUBNGGCER-UHFFFAOYSA-N
MW763.00 g/mol
LogP15.96
Rot. Bonds7

About N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine

N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine (PubChem CID 171411539) has the molecular formula C53H34N2S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
PubChem CID171411539
Molecular FormulaC53H34N2S2
Molecular Weight763.00 g/mol
Exact Mass762.22
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(-c3nc4c(ccc5sc6ccc(N(c7ccc(-c8ccc9ccccc9c8)cc7)c7cccc(-c8ccccc8)c7)cc6c54)s3)cc2)cc1
InChIInChI=1S/C53H34N2S2/c1-3-10-35(11-4-1)38-18-21-40(22-19-38)53-54-52-50(57-53)31-30-49-51(52)47-34-46(28-29-48(47)56-49)55(45-17-9-16-42(33-45)36-12-5-2-6-13-36)44-26-24-39(25-27-44)43-23-20-37-14-7-8-15-41(37)32-43/h1-34H
InChIKeyMIPGXVUBNGGCER-UHFFFAOYSA-N
XLogP15.96
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 515.96
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]benzofuro[3,2-e][1,3]benzothiazol-9-amine
CID 167123743
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794
N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine
CID 171455316
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 171411304
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411535
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411885
3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
CID 134198236

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine (CID 171411539) is N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine is c1ccc(-c2ccc(-c3nc4c(ccc5sc6ccc(N(c7ccc(-c8ccc9ccccc9c8)cc7)c7cccc(-c8ccccc8)c7)cc6c54)s3)cc2)cc1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
The InChIKey is MIPGXVUBNGGCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S2/c1-3-10-35(11-4-1)38-18-21-40(22-19-38)53-54-52-50(57-53)31-30-49-51(52)47-34-46(28-29-48(47)56-49)55(45-17-9-16-42(33-45)36-12-5-2-6-13-36)44-26-24-39(25-27-44)43-23-20-37-14-7-8-15-41(37)32-43/h1-34H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine has a molecular weight of 763.00 g/mol, XLogP of 15.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine is sourced from PubChem (CID 171411539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).