8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole

C20H19BrN2 — CID 70695910

IUPAC8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole
SMILESCc1ccc(-n2ncc3c2-c2cc(Br)ccc2C(C)(C)C3)cc1
InChIInChI=1S/C20H19BrN2/c1-13-4-7-16(8-5-13)23-19-14(12-22-23)11-20(2,3)18-9-6-15(21)10-17(18)19/h4-10,12H,11H2,1-3H3
InChIKeyZQLIRRQAWMTKAQ-UHFFFAOYSA-N
MW367.29 g/mol
LogP5.44
Rot. Bonds1

About 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole

8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole (PubChem CID 70695910) has the molecular formula C20H19BrN2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole.

Molecular Properties

Compound Name8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole
PubChem CID70695910
Molecular FormulaC20H19BrN2
Molecular Weight367.29 g/mol
Exact Mass366.07
IUPAC Name8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole
SMILESCc1ccc(-n2ncc3c2-c2cc(Br)ccc2C(C)(C)C3)cc1
InChIInChI=1S/C20H19BrN2/c1-13-4-7-16(8-5-13)23-19-14(12-22-23)11-20(2,3)18-9-6-15(21)10-17(18)19/h4-10,12H,11H2,1-3H3
InChIKeyZQLIRRQAWMTKAQ-UHFFFAOYSA-N
XLogP5.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole?
The IUPAC name of 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole (CID 70695910) is 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole.
What is the SMILES notation for 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole?
The canonical SMILES for 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole is Cc1ccc(-n2ncc3c2-c2cc(Br)ccc2C(C)(C)C3)cc1.
What is the InChIKey of 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole?
The InChIKey is ZQLIRRQAWMTKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2/c1-13-4-7-16(8-5-13)23-19-14(12-22-23)11-20(2,3)18-9-6-15(21)10-17(18)19/h4-10,12H,11H2,1-3H3.
What are the key properties of 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole?
8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole has a molecular weight of 367.29 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5,5-dimethyl-1-(4-methylphenyl)-4H-benzo[g]indazole is sourced from PubChem (CID 70695910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).