carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane

C24H42Cl2Zr — CID 162298653

IUPACcarbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane
SMILESC1CCC2C(C1)CC1CCC3CC4CCCCC4C3CCC12.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C22H36.2CH3.2ClH.Zr/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22(18)12-11-21(17)19;;;;;/h15-22H,1-14H2;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyDWHSBIFJAJMZSL-UHFFFAOYSA-L
MW492.73 g/mol
LogP8.72
Rot. Bonds

About carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane

carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane (PubChem CID 162298653) has the molecular formula C24H42Cl2Zr and a molecular weight of 492.73 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane
PubChem CID162298653
Molecular FormulaC24H42Cl2Zr
Molecular Weight492.73 g/mol
Exact Mass490.17
IUPAC Namecarbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane
SMILESC1CCC2C(C1)CC1CCC3CC4CCCCC4C3CCC12.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C22H36.2CH3.2ClH.Zr/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22(18)12-11-21(17)19;;;;;/h15-22H,1-14H2;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyDWHSBIFJAJMZSL-UHFFFAOYSA-L
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane?
The IUPAC name of carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane (CID 162298653) is carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane.
What is the SMILES notation for carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane?
The canonical SMILES for carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane is C1CCC2C(C1)CC1CCC3CC4CCCCC4C3CCC12.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane?
The InChIKey is DWHSBIFJAJMZSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H36.2CH3.2ClH.Zr/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22(18)12-11-21(17)19;;;;;/h15-22H,1-14H2;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane?
carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane has a molecular weight of 492.73 g/mol, XLogP of 8.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);pentacyclo[13.7.0.04,12.05,10.017,22]docosane is sourced from PubChem (CID 162298653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).