5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)

C41H50N8 — CID 161259846

IUPAC5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)
SMILESCC(C)(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cn[nH]c2c1
InChIInChI=1S/C11H14N2.3C10H12N2/c1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-7(2)8-3-4-10-9(5-8)6-11-12-10;2*1-7(2)8-3-4-9-6-11-12-10(9)5-8/h4-7H,1-3H3,(H,12,13);3*3-7H,1-2H3,(H,11,12)
InChIKeyVCKGZNBNJJWEMK-UHFFFAOYSA-N
MW654.91 g/mol
LogP10.92
Rot. Bonds3

About 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)

5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole) (PubChem CID 161259846) has the molecular formula C41H50N8 and a molecular weight of 654.91 g/mol. Its IUPAC name is 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole).

Molecular Properties

Compound Name5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)
PubChem CID161259846
Molecular FormulaC41H50N8
Molecular Weight654.91 g/mol
Exact Mass654.42
IUPAC Name5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)
SMILESCC(C)(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cn[nH]c2c1
InChIInChI=1S/C11H14N2.3C10H12N2/c1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-7(2)8-3-4-10-9(5-8)6-11-12-10;2*1-7(2)8-3-4-9-6-11-12-10(9)5-8/h4-7H,1-3H3,(H,12,13);3*3-7H,1-2H3,(H,11,12)
InChIKeyVCKGZNBNJJWEMK-UHFFFAOYSA-N
XLogP10.92
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 510.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)?
The IUPAC name of 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole) (CID 161259846) is 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole).
What is the SMILES notation for 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)?
The canonical SMILES for 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole) is CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cn[nH]c2c1.
What is the InChIKey of 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)?
The InChIKey is VCKGZNBNJJWEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.3C10H12N2/c1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-7(2)8-3-4-10-9(5-8)6-11-12-10;2*1-7(2)8-3-4-9-6-11-12-10(9)5-8/h4-7H,1-3H3,(H,12,13);3*3-7H,1-2H3,(H,11,12).
What are the key properties of 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole)?
5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole) has a molecular weight of 654.91 g/mol, XLogP of 10.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-indazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole) is sourced from PubChem (CID 161259846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).