1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole

C47H70N8S — CID 162059832

IUPAC1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2nsnc2c1.c1ccn2cncc2c1
InChIInChI=1S/3C7H6N2.C6H4N2S.4C5H12/c1-2-4-9-6-8-5-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5(3-1)7-9-8-6;4*1-5(2,3)4/h1-6H;2*1-5H,(H,8,9);1-4H;4*1-4H3
InChIKeyYZRJTUKZKFOXCV-UHFFFAOYSA-N
MW779.20 g/mol
LogP14.36
Rot. Bonds

About 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole

1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole (PubChem CID 162059832) has the molecular formula C47H70N8S and a molecular weight of 779.20 g/mol. Its IUPAC name is 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole.

Molecular Properties

Compound Name1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole
PubChem CID162059832
Molecular FormulaC47H70N8S
Molecular Weight779.20 g/mol
Exact Mass778.54
IUPAC Name1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2nsnc2c1.c1ccn2cncc2c1
InChIInChI=1S/3C7H6N2.C6H4N2S.4C5H12/c1-2-4-9-6-8-5-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5(3-1)7-9-8-6;4*1-5(2,3)4/h1-6H;2*1-5H,(H,8,9);1-4H;4*1-4H3
InChIKeyYZRJTUKZKFOXCV-UHFFFAOYSA-N
XLogP14.36
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.20
LogP ≤ 514.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole?
The IUPAC name of 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole (CID 162059832) is 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole.
What is the SMILES notation for 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole?
The canonical SMILES for 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2nsnc2c1.c1ccn2cncc2c1.
What is the InChIKey of 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole?
The InChIKey is YZRJTUKZKFOXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6N2.C6H4N2S.4C5H12/c1-2-4-9-6-8-5-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5(3-1)7-9-8-6;4*1-5(2,3)4/h1-6H;2*1-5H,(H,8,9);1-4H;4*1-4H3.
What are the key properties of 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole?
1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole has a molecular weight of 779.20 g/mol, XLogP of 14.36, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;2,1,3-benzothiadiazole;tetrakis(2,2-dimethylpropane);imidazo[1,5-a]pyridine;1H-indazole is sourced from PubChem (CID 162059832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).