carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))

C44H94Zr2 — CID 162271887

IUPACcarbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))
SMILESC.CC1CC(C)C2CCCCC12.CC1CCC2CCCCC12.CC1CCCC1.CCCC1CCCC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].[Zr+4]
InChIInChI=1S/C11H20.C10H18.C8H16.C6H12.CH4.8CH3.2Zr/c1-8-7-9(2)11-6-4-3-5-10(8)11;1-8-6-7-9-4-2-3-5-10(8)9;1-2-5-8-6-3-4-7-8;1-6-4-2-3-5-6;;;;;;;;;;;/h8-11H,3-7H2,1-2H3;8-10H,2-7H2,1H3;8H,2-7H2,1H3;6H,2-5H2,1H3;1H4;8*1H3;;/q;;;;;8*-1;2*+4
InChIKeyYLJKBPFZUNGQNS-UHFFFAOYSA-N
MW805.68 g/mol
LogP16.10
Rot. Bonds2

About carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))

carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)) (PubChem CID 162271887) has the molecular formula C44H94Zr2 and a molecular weight of 805.68 g/mol. Its IUPAC name is carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)).

Molecular Properties

Compound Namecarbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))
PubChem CID162271887
Molecular FormulaC44H94Zr2
Molecular Weight805.68 g/mol
Exact Mass802.54
IUPAC Namecarbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))
SMILESC.CC1CC(C)C2CCCCC12.CC1CCC2CCCCC12.CC1CCCC1.CCCC1CCCC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].[Zr+4]
InChIInChI=1S/C11H20.C10H18.C8H16.C6H12.CH4.8CH3.2Zr/c1-8-7-9(2)11-6-4-3-5-10(8)11;1-8-6-7-9-4-2-3-5-10(8)9;1-2-5-8-6-3-4-7-8;1-6-4-2-3-5-6;;;;;;;;;;;/h8-11H,3-7H2,1-2H3;8-10H,2-7H2,1H3;8H,2-7H2,1H3;6H,2-5H2,1H3;1H4;8*1H3;;/q;;;;;8*-1;2*+4
InChIKeyYLJKBPFZUNGQNS-UHFFFAOYSA-N
XLogP16.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.68
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)) with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-5-propylcyclononane
CID 54361658
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
1-methyl-4-propylcycloheptane
CID 90967653
ethane;bis(methylcyclopentane);molecular iodine;propane;propylcyclopentane
CID 159951962
butane;butylcyclohexane;1-cyclohexyl-2-methylcyclohexane;ethane;propane
CID 160507844
1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcyclohexane
CID 173085914
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
1-cyclohexyl-6-propylcyclodecane
CID 58552139
1-(2,4-dimethylcyclohexyl)-5-ethylcyclopentadecane
CID 58552269
(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 12702720

Frequently Asked Questions

What is the IUPAC name of carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))?
The IUPAC name of carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)) (CID 162271887) is carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)).
What is the SMILES notation for carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))?
The canonical SMILES for carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)) is C.CC1CC(C)C2CCCCC12.CC1CCC2CCCCC12.CC1CCCC1.CCCC1CCCC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].[Zr+4].
What is the InChIKey of carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))?
The InChIKey is YLJKBPFZUNGQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20.C10H18.C8H16.C6H12.CH4.8CH3.2Zr/c1-8-7-9(2)11-6-4-3-5-10(8)11;1-8-6-7-9-4-2-3-5-10(8)9;1-2-5-8-6-3-4-7-8;1-6-4-2-3-5-6;;;;;;;;;;;/h8-11H,3-7H2,1-2H3;8-10H,2-7H2,1H3;8H,2-7H2,1H3;6H,2-5H2,1H3;1H4;8*1H3;;/q;;;;;8*-1;2*+4.
What are the key properties of carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+))?
carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)) has a molecular weight of 805.68 g/mol, XLogP of 16.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methylcyclopentane;propylcyclopentane;bis(zirconium(4+)) is sourced from PubChem (CID 162271887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).