2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine

C43H28N2S2 — CID 171411837

IUPAC2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccc6nc(-c7ccccc7)sc6c5c4c3)cc2)cc1
InChIInChI=1S/C43H28N2S2/c1-4-10-29(11-5-1)31-16-20-34(21-17-31)45(35-22-18-32(19-23-35)30-12-6-2-7-13-30)36-24-26-39-37(28-36)41-40(46-39)27-25-38-42(41)47-43(44-38)33-14-8-3-9-15-33/h1-28H
InChIKeyPJGIZMGYSRFQAH-UHFFFAOYSA-N
MW636.85 g/mol
LogP13.14
Rot. Bonds6

About 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine

2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine (PubChem CID 171411837) has the molecular formula C43H28N2S2 and a molecular weight of 636.85 g/mol. Its IUPAC name is 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine.

Molecular Properties

Compound Name2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
PubChem CID171411837
Molecular FormulaC43H28N2S2
Molecular Weight636.85 g/mol
Exact Mass636.17
IUPAC Name2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccc6nc(-c7ccccc7)sc6c5c4c3)cc2)cc1
InChIInChI=1S/C43H28N2S2/c1-4-10-29(11-5-1)31-16-20-34(21-17-31)45(35-22-18-32(19-23-35)30-12-6-2-7-13-30)36-24-26-39-37(28-36)41-40(46-39)27-25-38-42(41)47-43(44-38)33-14-8-3-9-15-33/h1-28H
InChIKeyPJGIZMGYSRFQAH-UHFFFAOYSA-N
XLogP13.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.85
LogP ≤ 513.14
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-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
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-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]naphthalen-2-amine
CID 171411508
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
CID 171411318
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-dibenzofuran-1-yl-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411295
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-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411525
N-dibenzothiophen-2-yl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 163463694

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine?
The IUPAC name of 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine (CID 171411837) is 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine.
What is the SMILES notation for 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine?
The canonical SMILES for 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5ccc6nc(-c7ccccc7)sc6c5c4c3)cc2)cc1.
What is the InChIKey of 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine?
The InChIKey is PJGIZMGYSRFQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S2/c1-4-10-29(11-5-1)31-16-20-34(21-17-31)45(35-22-18-32(19-23-35)30-12-6-2-7-13-30)36-24-26-39-37(28-36)41-40(46-39)27-25-38-42(41)47-43(44-38)33-14-8-3-9-15-33/h1-28H.
What are the key properties of 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine?
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine has a molecular weight of 636.85 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine is sourced from PubChem (CID 171411837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).