4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C25H45BrCl2Zr — CID 162298510

IUPAC4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CC2CC3CCCC3C(Br)C2C1.CC1CCC2CCCCC12.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C13H21Br.C10H18.2CH3.2ClH.Zr/c1-8-5-10-7-9-3-2-4-11(9)13(14)12(10)6-8;1-8-6-7-9-4-2-3-5-10(8)9;;;;;/h8-13H,2-7H2,1H3;8-10H,2-7H2,1H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyPSHLKIAPPPVOPC-UHFFFAOYSA-L
MW587.67 g/mol
LogP9.73
Rot. Bonds

About 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 162298510) has the molecular formula C25H45BrCl2Zr and a molecular weight of 587.67 g/mol. Its IUPAC name is 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID162298510
Molecular FormulaC25H45BrCl2Zr
Molecular Weight587.67 g/mol
Exact Mass584.11
IUPAC Name4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CC2CC3CCCC3C(Br)C2C1.CC1CCC2CCCCC12.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C13H21Br.C10H18.2CH3.2ClH.Zr/c1-8-5-10-7-9-3-2-4-11(9)13(14)12(10)6-8;1-8-6-7-9-4-2-3-5-10(8)9;;;;;/h8-13H,2-7H2,1H3;8-10H,2-7H2,1H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyPSHLKIAPPPVOPC-UHFFFAOYSA-L
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 162298510) is 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CC1CC2CC3CCCC3C(Br)C2C1.CC1CCC2CCCCC12.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is PSHLKIAPPPVOPC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H21Br.C10H18.2CH3.2ClH.Zr/c1-8-5-10-7-9-3-2-4-11(9)13(14)12(10)6-8;1-8-6-7-9-4-2-3-5-10(8)9;;;;;/h8-13H,2-7H2,1H3;8-10H,2-7H2,1H3;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.
What are the key properties of 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 587.67 g/mol, XLogP of 9.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+);1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 162298510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).