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

C55H36N2S2 — CID 171455678

IUPAC3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4c5nc(-c6ccccc6)sc5cc5sc6ccccc6c45)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C55H36N2S2/c1-5-16-37(17-6-1)39-28-30-43(31-29-39)57(44-25-15-24-42(34-44)38-18-7-2-8-19-38)45-32-33-46(48(35-45)40-20-9-3-10-21-40)53-52-47-26-13-14-27-49(47)58-50(52)36-51-54(53)56-55(59-51)41-22-11-4-12-23-41/h1-36H
InChIKeyQHVVCRSVANLNBU-UHFFFAOYSA-N
MW789.04 g/mol
LogP16.47
Rot. Bonds8

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

3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 171455678) has the molecular formula C55H36N2S2 and a molecular weight of 789.04 g/mol. Its IUPAC name is 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID171455678
Molecular FormulaC55H36N2S2
Molecular Weight789.04 g/mol
Exact Mass788.23
IUPAC Name3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4c5nc(-c6ccccc6)sc5cc5sc6ccccc6c45)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C55H36N2S2/c1-5-16-37(17-6-1)39-28-30-43(31-29-39)57(44-25-15-24-42(34-44)38-18-7-2-8-19-38)45-32-33-46(48(35-45)40-20-9-3-10-21-40)53-52-47-26-13-14-27-49(47)58-50(52)36-51-54(53)56-55(59-51)41-22-11-4-12-23-41/h1-36H
InChIKeyQHVVCRSVANLNBU-UHFFFAOYSA-N
XLogP16.47
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-amine
CID 171455316
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-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037433
4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455335
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411539
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411535
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol
CID 171455583

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 171455678) is 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4c5nc(-c6ccccc6)sc5cc5sc6ccccc6c45)c(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is QHVVCRSVANLNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S2/c1-5-16-37(17-6-1)39-28-30-43(31-29-39)57(44-25-15-24-42(34-44)38-18-7-2-8-19-38)45-32-33-46(48(35-45)40-20-9-3-10-21-40)53-52-47-26-13-14-27-49(47)58-50(52)36-51-54(53)56-55(59-51)41-22-11-4-12-23-41/h1-36H.
What are the key properties of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 789.04 g/mol, XLogP of 16.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-4-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171455678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).