dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)

C183H323Cl8F9Li2O10S3Zr5+2 — CID 162275687

IUPACdilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)
SMILESC1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2CCC1CCC2CCCCC21.C1CCC2OC2C1.C[C@@H]1CCCC[C@@H]1C.C[C@@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F.C[C@@H]1CCCC[C@H]1O.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Li+].[Li+].[Zr+4]
InChIInChI=1S/5C24H40.C20H34.C8H13F3O3S.C8H16.C7H14O.C6H10O.C2F6O5S2.12CH3.8ClH.2Li.5Zr/c5*1-3-9-19-17(7-1)13-15-23(19)21-11-5-6-12-22(21)24-16-14-18-8-2-4-10-20(18)24;1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8;1-2-4-6-5(3-1)7-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5*17-24H,1-16H2;15-20H,1-14H2;6-7H,2-5H2,1H3;7-8H,3-6H2,1-2H3;6-8H,2-5H2,1H3;5-6H,1-4H2;;12*1H3;8*1H;;;;;;;/q;;;;;;;;;;;12*-1;;;;;;;;;2*+1;5*+4/p-8/t;;;;;;6-,7+;7-,8+;6-,7-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m......1.1............................./s1
InChIKeyOHBJFIMIVYAAJR-UGSSBEIRSA-F
MW3704.40 g/mol
LogP56.09
Rot. Bonds17

About dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)

dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+) (PubChem CID 162275687) has the molecular formula C183H323Cl8F9Li2O10S3Zr5+2 and a molecular weight of 3704.40 g/mol. Its IUPAC name is dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+).

Molecular Properties

Compound Namedilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)
PubChem CID162275687
Molecular FormulaC183H323Cl8F9Li2O10S3Zr5+2
Molecular Weight3704.40 g/mol
Exact Mass3691.68
IUPAC Namedilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)
SMILESC1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2CCC1CCC2CCCCC21.C1CCC2OC2C1.C[C@@H]1CCCC[C@@H]1C.C[C@@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F.C[C@@H]1CCCC[C@H]1O.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Li+].[Li+].[Zr+4]
InChIInChI=1S/5C24H40.C20H34.C8H13F3O3S.C8H16.C7H14O.C6H10O.C2F6O5S2.12CH3.8ClH.2Li.5Zr/c5*1-3-9-19-17(7-1)13-15-23(19)21-11-5-6-12-22(21)24-16-14-18-8-2-4-10-20(18)24;1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8;1-2-4-6-5(3-1)7-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5*17-24H,1-16H2;15-20H,1-14H2;6-7H,2-5H2,1H3;7-8H,3-6H2,1-2H3;6-8H,2-5H2,1H3;5-6H,1-4H2;;12*1H3;8*1H;;;;;;;/q;;;;;;;;;;;12*-1;;;;;;;;;2*+1;5*+4/p-8/t;;;;;;6-,7+;7-,8+;6-,7-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m......1.1............................./s1
InChIKeyOHBJFIMIVYAAJR-UGSSBEIRSA-F
XLogP56.09
TPSA153.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms220
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003704.40
LogP ≤ 556.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;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

Frequently Asked Questions

What is the IUPAC name of dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)?
The IUPAC name of dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+) (CID 162275687) is dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+).
What is the SMILES notation for dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)?
The canonical SMILES for dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+) is C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2C1CCCCC1C1CCC2CCCCC21.C1CCC2C(C1)CCC2CCC1CCC2CCCCC21.C1CCC2OC2C1.C[C@@H]1CCCC[C@@H]1C.C[C@@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F.C[C@@H]1CCCC[C@H]1O.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Li+].[Li+].[Zr+4].
What is the InChIKey of dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)?
The InChIKey is OHBJFIMIVYAAJR-UGSSBEIRSA-F. The full InChI is InChI=1S/5C24H40.C20H34.C8H13F3O3S.C8H16.C7H14O.C6H10O.C2F6O5S2.12CH3.8ClH.2Li.5Zr/c5*1-3-9-19-17(7-1)13-15-23(19)21-11-5-6-12-22(21)24-16-14-18-8-2-4-10-20(18)24;1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8;1-2-4-6-5(3-1)7-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5*17-24H,1-16H2;15-20H,1-14H2;6-7H,2-5H2,1H3;7-8H,3-6H2,1-2H3;6-8H,2-5H2,1H3;5-6H,1-4H2;;12*1H3;8*1H;;;;;;;/q;;;;;;;;;;;12*-1;;;;;;;;;2*+1;5*+4/p-8/t;;;;;;6-,7+;7-,8+;6-,7-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m......1.1............................./s1.
What are the key properties of dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)?
dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+) has a molecular weight of 3704.40 g/mol, XLogP of 56.09, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+) is sourced from PubChem (CID 162275687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).