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

C55H34N2S3 — CID 171455842

IUPACN-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4cc6nc(-c7ccccc7)sc6cc45)cc3-c3ccccc3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C55H34N2S3/c1-4-14-35(15-5-1)36-26-29-40(30-27-36)57(48-23-13-25-50-53(48)43-20-10-11-24-49(43)58-50)47-31-28-39(32-44(47)37-16-6-2-7-17-37)41-21-12-22-42-45-33-52-46(34-51(45)59-54(41)42)56-55(60-52)38-18-8-3-9-19-38/h1-34H
InChIKeyRMMSGYUKOYILHS-UHFFFAOYSA-N
MW819.09 g/mol
LogP17.17
Rot. Bonds7

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

N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine (PubChem CID 171455842) has the molecular formula C55H34N2S3 and a molecular weight of 819.09 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine
PubChem CID171455842
Molecular FormulaC55H34N2S3
Molecular Weight819.09 g/mol
Exact Mass818.19
IUPAC NameN-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4cc6nc(-c7ccccc7)sc6cc45)cc3-c3ccccc3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C55H34N2S3/c1-4-14-35(15-5-1)36-26-29-40(30-27-36)57(48-23-13-25-50-53(48)43-20-10-11-24-49(43)58-50)47-31-28-39(32-44(47)37-16-6-2-7-17-37)41-21-12-22-42-45-33-52-46(34-51(45)59-54(41)42)56-55(60-52)38-18-8-3-9-19-38/h1-34H
InChIKeyRMMSGYUKOYILHS-UHFFFAOYSA-N
XLogP17.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.09
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-5-yl)phenyl]aniline
CID 171455636
N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline
CID 171455501
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-(2,4-diphenylphenyl)-N-tetraphenylen-2-yldibenzothiophen-1-amine
CID 139297742
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
CID 171412035
N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 153434003
N-(4-phenylphenyl)-N-[2-phenyl-4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 155122859
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-2-(3-naphthalen-1-ylphenyl)aniline
CID 168846205
N-dibenzothiophen-2-yl-N-[2-phenyl-4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-5-yl)phenyl]dibenzofuran-3-amine
CID 167128455
N-dibenzothiophen-1-yl-N-dibenzothiophen-3-yl-6-phenyldibenzothiophen-4-amine
CID 167396471
N-(4-naphthalen-1-ylphenyl)-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167397344
N-(3-naphthalen-1-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 167324190

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine (CID 171455842) is N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4cc6nc(-c7ccccc7)sc6cc45)cc3-c3ccccc3)c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine?
The InChIKey is RMMSGYUKOYILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2S3/c1-4-14-35(15-5-1)36-26-29-40(30-27-36)57(48-23-13-25-50-53(48)43-20-10-11-24-49(43)58-50)47-31-28-39(32-44(47)37-16-6-2-7-17-37)41-21-12-22-42-45-33-52-46(34-51(45)59-54(41)42)56-55(60-52)38-18-8-3-9-19-38/h1-34H.
What are the key properties of N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine?
N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine has a molecular weight of 819.09 g/mol, XLogP of 17.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 171455842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).