4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole

C51H42N4OS2 — CID 140920050

IUPAC4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC1(C)c2cc(-c3cccc4c3nc3sc5ccccc5n34)c(C3CCCC3)cc2Oc2cc(C3CCCC3)c(-c3cccc4c3sc3nc5ccccc5n34)cc21
InChIInChI=1S/C51H42N4OS2/c1-51(2)37-25-35(31-17-11-22-42-47(31)53-50-55(42)41-21-9-10-24-46(41)57-50)33(29-13-3-4-14-29)27-44(37)56-45-28-34(30-15-5-6-16-30)36(26-38(45)51)32-18-12-23-43-48(32)58-49-52-39-19-7-8-20-40(39)54(43)49/h7-12,17-30H,3-6,13-16H2,1-2H3
InChIKeyJFYAUVGUZKOABA-UHFFFAOYSA-N
MW791.06 g/mol
LogP14.80
Rot. Bonds4

About 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole

4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 140920050) has the molecular formula C51H42N4OS2 and a molecular weight of 791.06 g/mol. Its IUPAC name is 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID140920050
Molecular FormulaC51H42N4OS2
Molecular Weight791.06 g/mol
Exact Mass790.28
IUPAC Name4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC1(C)c2cc(-c3cccc4c3nc3sc5ccccc5n34)c(C3CCCC3)cc2Oc2cc(C3CCCC3)c(-c3cccc4c3sc3nc5ccccc5n34)cc21
InChIInChI=1S/C51H42N4OS2/c1-51(2)37-25-35(31-17-11-22-42-47(31)53-50-55(42)41-21-9-10-24-46(41)57-50)33(29-13-3-4-14-29)27-44(37)56-45-28-34(30-15-5-6-16-30)36(26-38(45)51)32-18-12-23-43-48(32)58-49-52-39-19-7-8-20-40(39)54(43)49/h7-12,17-30H,3-6,13-16H2,1-2H3
InChIKeyJFYAUVGUZKOABA-UHFFFAOYSA-N
XLogP14.80
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.06
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 140920050) is 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole is CC1(C)c2cc(-c3cccc4c3nc3sc5ccccc5n34)c(C3CCCC3)cc2Oc2cc(C3CCCC3)c(-c3cccc4c3sc3nc5ccccc5n34)cc21.
What is the InChIKey of 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is JFYAUVGUZKOABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N4OS2/c1-51(2)37-25-35(31-17-11-22-42-47(31)53-50-55(42)41-21-9-10-24-46(41)57-50)33(29-13-3-4-14-29)27-44(37)56-45-28-34(30-15-5-6-16-30)36(26-38(45)51)32-18-12-23-43-48(32)58-49-52-39-19-7-8-20-40(39)54(43)49/h7-12,17-30H,3-6,13-16H2,1-2H3.
What are the key properties of 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 791.06 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3,6-dicyclopentyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 140920050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).