carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene

C21H36Cl2Zr — CID 162298269

IUPACcarbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1C(C)C(C)C(CC2CC3C=CC=CC3C2)C1C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C19H30.2CH3.2ClH.Zr/c1-12-13(2)15(4)19(14(12)3)11-16-9-17-7-5-6-8-18(17)10-16;;;;;/h5-8,12-19H,9-11H2,1-4H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyWZZQASWAQHDPRN-UHFFFAOYSA-L
MW450.65 g/mol
LogP7.60
Rot. Bonds2

About carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene

carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 162298269) has the molecular formula C21H36Cl2Zr and a molecular weight of 450.65 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID162298269
Molecular FormulaC21H36Cl2Zr
Molecular Weight450.65 g/mol
Exact Mass448.12
IUPAC Namecarbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1C(C)C(C)C(CC2CC3C=CC=CC3C2)C1C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C19H30.2CH3.2ClH.Zr/c1-12-13(2)15(4)19(14(12)3)11-16-9-17-7-5-6-8-18(17)10-16;;;;;/h5-8,12-19H,9-11H2,1-4H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyWZZQASWAQHDPRN-UHFFFAOYSA-L
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 57.60
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+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene (CID 162298269) is carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene is CC1C(C)C(C)C(CC2CC3C=CC=CC3C2)C1C.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is WZZQASWAQHDPRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H30.2CH3.2ClH.Zr/c1-12-13(2)15(4)19(14(12)3)11-16-9-17-7-5-6-8-18(17)10-16;;;;;/h5-8,12-19H,9-11H2,1-4H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 450.65 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);2-[(2,3,4,5-tetramethylcyclopentyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 162298269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).