2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine

C57H70Cl3N9S — CID 161033768

IUPAC2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine
SMILESCC(C)(C)c1cc2cnccc2[nH]1.CC(C)(C)c1cc2ncccc2[nH]1.CC(C)(C)c1nc2c(Cl)cccc2s1.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21
InChIInChI=1S/2C12H15ClN2.C11H12ClNS.2C11H14N2/c2*1-12(2,3)8-5-9-10(13)7-15(4)11(9)14-6-8;1-11(2,3)10-13-9-7(12)5-4-6-8(9)14-10;1-11(2,3)10-6-8-7-12-5-4-9(8)13-10;1-11(2,3)10-7-9-8(13-10)5-4-6-12-9/h2*5-7H,1-4H3;4-6H,1-3H3;2*4-7,13H,1-3H3
InChIKeyTZZARMDTPKNEDA-UHFFFAOYSA-N
MW1019.68 g/mol
LogP17.02
Rot. Bonds

About 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine

2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine (PubChem CID 161033768) has the molecular formula C57H70Cl3N9S and a molecular weight of 1019.68 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine
PubChem CID161033768
Molecular FormulaC57H70Cl3N9S
Molecular Weight1019.68 g/mol
Exact Mass1017.45
IUPAC Name2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine
SMILESCC(C)(C)c1cc2cnccc2[nH]1.CC(C)(C)c1cc2ncccc2[nH]1.CC(C)(C)c1nc2c(Cl)cccc2s1.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21
InChIInChI=1S/2C12H15ClN2.C11H12ClNS.2C11H14N2/c2*1-12(2,3)8-5-9-10(13)7-15(4)11(9)14-6-8;1-11(2,3)10-13-9-7(12)5-4-6-8(9)14-10;1-11(2,3)10-6-8-7-12-5-4-9(8)13-10;1-11(2,3)10-7-9-8(13-10)5-4-6-12-9/h2*5-7H,1-4H3;4-6H,1-3H3;2*4-7,13H,1-3H3
InChIKeyTZZARMDTPKNEDA-UHFFFAOYSA-N
XLogP17.02
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.68
LogP ≤ 517.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine (CID 161033768) is 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine is CC(C)(C)c1cc2cnccc2[nH]1.CC(C)(C)c1cc2ncccc2[nH]1.CC(C)(C)c1nc2c(Cl)cccc2s1.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21.Cn1cc(Cl)c2cc(C(C)(C)C)cnc21.
What is the InChIKey of 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is TZZARMDTPKNEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15ClN2.C11H12ClNS.2C11H14N2/c2*1-12(2,3)8-5-9-10(13)7-15(4)11(9)14-6-8;1-11(2,3)10-13-9-7(12)5-4-6-8(9)14-10;1-11(2,3)10-6-8-7-12-5-4-9(8)13-10;1-11(2,3)10-7-9-8(13-10)5-4-6-12-9/h2*5-7H,1-4H3;4-6H,1-3H3;2*4-7,13H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine?
2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 1019.68 g/mol, XLogP of 17.02, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-1,3-benzothiazole;bis(5-tert-butyl-3-chloro-1-methylpyrrolo[2,3-b]pyridine);2-tert-butyl-1H-pyrrolo[3,2-b]pyridine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 161033768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).