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

C49H32N2S2 — CID 171412021

IUPACN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6sc7ccc8nc(-c9ccccc9)sc8c7c6c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-10-33(11-5-1)34-16-18-35(19-17-34)36-20-25-41(26-21-36)51(40-14-8-3-9-15-40)42-27-22-37(23-28-42)39-24-30-45-43(32-39)47-46(52-45)31-29-44-48(47)53-49(50-44)38-12-6-2-7-13-38/h1-32H
InChIKeyVXJHPAWMYZXJJV-UHFFFAOYSA-N
MW712.94 g/mol
LogP14.80
Rot. Bonds7

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

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline (PubChem CID 171412021) has the molecular formula C49H32N2S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
PubChem CID171412021
Molecular FormulaC49H32N2S2
Molecular Weight712.94 g/mol
Exact Mass712.20
IUPAC NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6sc7ccc8nc(-c9ccccc9)sc8c7c6c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-10-33(11-5-1)34-16-18-35(19-17-34)36-20-25-41(26-21-36)51(40-14-8-3-9-15-40)42-27-22-37(23-28-42)39-24-30-45-43(32-39)47-46(52-45)31-29-44-48(47)53-49(50-44)38-12-6-2-7-13-38/h1-32H
InChIKeyVXJHPAWMYZXJJV-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

2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
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
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-[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-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-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-dibenzofuran-1-yl-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411295

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline?
The IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline (CID 171412021) is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline.
What is the SMILES notation for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline?
The canonical SMILES for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6sc7ccc8nc(-c9ccccc9)sc8c7c6c5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline?
The InChIKey is VXJHPAWMYZXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2S2/c1-4-10-33(11-5-1)34-16-18-35(19-17-34)36-20-25-41(26-21-36)51(40-14-8-3-9-15-40)42-27-22-37(23-28-42)39-24-30-45-43(32-39)47-46(52-45)31-29-44-48(47)53-49(50-44)38-12-6-2-7-13-38/h1-32H.
What are the key properties of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline?
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline 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 N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 171412021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).