3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline

C49H32N2S2 — CID 171455647

IUPAC3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4c5sc(-c6ccccc6)nc5cc5c4sc4ccccc45)cc3)c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-14-33(15-5-1)37-20-12-22-40(30-37)51(41-23-13-21-38(31-41)34-16-6-2-7-17-34)39-28-26-35(27-29-39)46-47-43(42-24-10-11-25-45(42)52-47)32-44-48(46)53-49(50-44)36-18-8-3-9-19-36/h1-32H
InChIKeyCPHJUIGANCSDOC-UHFFFAOYSA-N
MW712.94 g/mol
LogP14.80
Rot. Bonds7

About 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline

3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline (PubChem CID 171455647) has the molecular formula C49H32N2S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
PubChem CID171455647
Molecular FormulaC49H32N2S2
Molecular Weight712.94 g/mol
Exact Mass712.20
IUPAC Name3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4c5sc(-c6ccccc6)nc5cc5c4sc4ccccc45)cc3)c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-14-33(15-5-1)37-20-12-22-40(30-37)51(41-23-13-21-38(31-41)34-16-6-2-7-17-34)39-28-26-35(27-29-39)46-47-43(42-24-10-11-25-45(42)52-47)32-44-48(46)53-49(50-44)36-18-8-3-9-19-36/h1-32H
InChIKeyCPHJUIGANCSDOC-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

4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline
CID 171456298
9,9-dimethyl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]fluoren-3-amine
CID 171455179
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
CID 171456288
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
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
2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
CID 174247864
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
CID 171412035
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
CID 155318247

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline?
The IUPAC name of 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline (CID 171455647) is 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline.
What is the SMILES notation for 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline?
The canonical SMILES for 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4c5sc(-c6ccccc6)nc5cc5c4sc4ccccc45)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline?
The InChIKey is CPHJUIGANCSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2S2/c1-4-14-33(15-5-1)37-20-12-22-40(30-37)51(41-23-13-21-38(31-41)34-16-6-2-7-17-34)39-28-26-35(27-29-39)46-47-43(42-24-10-11-25-45(42)52-47)32-44-48(46)53-49(50-44)36-18-8-3-9-19-36/h1-32H.
What are the key properties of 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline?
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-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 3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 171455647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).