9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one

C51H30N2OS — CID 162723206

IUPAC9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one
SMILESO=c1c2ccccc2sc2nc3ccc(-c4cccc5c4-c4cc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)ccc4C5)cc3n12
InChIInChI=1S/C51H30N2OS/c54-50-43-16-5-6-18-48(43)55-51-52-46-24-22-35(29-47(46)53(50)51)37-17-8-11-36-26-34-20-19-32(27-44(34)49(36)37)30-9-7-10-31(25-30)33-21-23-42-40-14-2-1-12-38(40)39-13-3-4-15-41(39)45(42)28-33/h1-25,27-29H,26H2
InChIKeyOGCRJVPJGPPZBW-UHFFFAOYSA-N
MW718.88 g/mol
LogP13.09
Rot. Bonds3

About 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one

9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one (PubChem CID 162723206) has the molecular formula C51H30N2OS and a molecular weight of 718.88 g/mol. Its IUPAC name is 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one.

Molecular Properties

Compound Name9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one
PubChem CID162723206
Molecular FormulaC51H30N2OS
Molecular Weight718.88 g/mol
Exact Mass718.21
IUPAC Name9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one
SMILESO=c1c2ccccc2sc2nc3ccc(-c4cccc5c4-c4cc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)ccc4C5)cc3n12
InChIInChI=1S/C51H30N2OS/c54-50-43-16-5-6-18-48(43)55-51-52-46-24-22-35(29-47(46)53(50)51)37-17-8-11-36-26-34-20-19-32(27-44(34)49(36)37)30-9-7-10-31(25-30)33-21-23-42-40-14-2-1-12-38(40)39-13-3-4-15-41(39)45(42)28-33/h1-25,27-29H,26H2
InChIKeyOGCRJVPJGPPZBW-UHFFFAOYSA-N
XLogP13.09
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one
CID 166781928
2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163395008
3-[3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]phenyl]-9-phenylcarbazole
CID 154618882
2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394893
3-[5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9H-fluoren-3-yl]-9-phenylcarbazole
CID 154618893
3-dibenzofuran-2-ylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723051
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
CID 164765338
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane
CID 162723089
2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155198239
bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane
CID 153462934

Frequently Asked Questions

What is the IUPAC name of 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one?
The IUPAC name of 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one (CID 162723206) is 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one.
What is the SMILES notation for 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one?
The canonical SMILES for 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one is O=c1c2ccccc2sc2nc3ccc(-c4cccc5c4-c4cc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)ccc4C5)cc3n12.
What is the InChIKey of 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one?
The InChIKey is OGCRJVPJGPPZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2OS/c54-50-43-16-5-6-18-48(43)55-51-52-46-24-22-35(29-47(46)53(50)51)37-17-8-11-36-26-34-20-19-32(27-44(34)49(36)37)30-9-7-10-31(25-30)33-21-23-42-40-14-2-1-12-38(40)39-13-3-4-15-41(39)45(42)28-33/h1-25,27-29H,26H2.
What are the key properties of 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one?
9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one has a molecular weight of 718.88 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one is sourced from PubChem (CID 162723206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).