2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine

C49H32N2S2 — CID 171411267

IUPAC2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)sc6c45)cc3)cc2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-11-33(12-5-1)35-19-21-36(22-20-35)37-23-25-40(26-24-37)51(41-18-10-17-39(31-41)34-13-6-2-7-14-34)42-27-28-43-46(32-42)52-45-30-29-44-48(47(43)45)53-49(50-44)38-15-8-3-9-16-38/h1-32H
InChIKeyUJHSJLMYQLNHCF-UHFFFAOYSA-N
MW712.94 g/mol
LogP14.80
Rot. Bonds7

About 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine

2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine (PubChem CID 171411267) has the molecular formula C49H32N2S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine.

Molecular Properties

Compound Name2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
PubChem CID171411267
Molecular FormulaC49H32N2S2
Molecular Weight712.94 g/mol
Exact Mass712.20
IUPAC Name2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)sc6c45)cc3)cc2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-11-33(12-5-1)35-19-21-36(22-20-35)37-23-25-40(26-24-37)51(41-18-10-17-39(31-41)34-13-6-2-7-14-34)42-27-28-43-46(32-42)52-45-30-29-44-48(47(43)45)53-49(50-44)38-15-8-3-9-16-38/h1-32H
InChIKeyUJHSJLMYQLNHCF-UHFFFAOYSA-N
XLogP14.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411525
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]naphthalen-2-amine
CID 171411508
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411605
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167125172
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
CID 167125349
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?
The IUPAC name of 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine (CID 171411267) is 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine.
What is the SMILES notation for 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?
The canonical SMILES for 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine is c1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5ccccc5)c4)c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)sc6c45)cc3)cc2)cc1.
What is the InChIKey of 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?
The InChIKey is UJHSJLMYQLNHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2S2/c1-4-11-33(12-5-1)35-19-21-36(22-20-35)37-23-25-40(26-24-37)51(41-18-10-17-39(31-41)34-13-6-2-7-14-34)42-27-28-43-46(32-42)52-45-30-29-44-48(47(43)45)53-49(50-44)38-15-8-3-9-16-38/h1-32H.
What are the key properties of 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine has a molecular weight of 712.94 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine is sourced from PubChem (CID 171411267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).