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

C49H42N4OS2 — CID 140920020

IUPAC4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)c1cc2c(cc1-c1cccc3c1sc1nc4ccccc4n13)C(C)(C)c1cc(-c3cccc4c3sc3nc5ccccc5n34)c(C(C)(C)C)cc1O2
InChIInChI=1S/C49H42N4OS2/c1-47(2,3)31-25-41-33(23-29(31)27-15-13-21-39-43(27)55-45-50-35-17-9-11-19-37(35)52(39)45)49(7,8)34-24-30(32(48(4,5)6)26-42(34)54-41)28-16-14-22-40-44(28)56-46-51-36-18-10-12-20-38(36)53(40)46/h9-26H,1-8H3
InChIKeyIRJKIEBKGDTESL-UHFFFAOYSA-N
MW767.04 g/mol
LogP14.08
Rot. Bonds2

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

4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 140920020) has the molecular formula C49H42N4OS2 and a molecular weight of 767.04 g/mol. Its IUPAC name is 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID140920020
Molecular FormulaC49H42N4OS2
Molecular Weight767.04 g/mol
Exact Mass766.28
IUPAC Name4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)c1cc2c(cc1-c1cccc3c1sc1nc4ccccc4n13)C(C)(C)c1cc(-c3cccc4c3sc3nc5ccccc5n34)c(C(C)(C)C)cc1O2
InChIInChI=1S/C49H42N4OS2/c1-47(2,3)31-25-41-33(23-29(31)27-15-13-21-39-43(27)55-45-50-35-17-9-11-19-37(35)52(39)45)49(7,8)34-24-30(32(48(4,5)6)26-42(34)54-41)28-16-14-22-40-44(28)56-46-51-36-18-10-12-20-38(36)53(40)46/h9-26H,1-8H3
InChIKeyIRJKIEBKGDTESL-UHFFFAOYSA-N
XLogP14.08
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.04
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-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-4-yl)-3,6-ditert-butyl-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-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 140920020) is 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-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-4-yl)-3,6-ditert-butyl-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-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole is CC(C)(C)c1cc2c(cc1-c1cccc3c1sc1nc4ccccc4n13)C(C)(C)c1cc(-c3cccc4c3sc3nc5ccccc5n34)c(C(C)(C)C)cc1O2.
What is the InChIKey of 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is IRJKIEBKGDTESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4OS2/c1-47(2,3)31-25-41-33(23-29(31)27-15-13-21-39-43(27)55-45-50-35-17-9-11-19-37(35)52(39)45)49(7,8)34-24-30(32(48(4,5)6)26-42(34)54-41)28-16-14-22-40-44(28)56-46-51-36-18-10-12-20-38(36)53(40)46/h9-26H,1-8H3.
What are the key properties of 4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 767.04 g/mol, XLogP of 14.08, 2 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-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 140920020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).