bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride

C38H50Cl2Zr — CID 171377554

IUPACbis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[c-]1ccc2ccccc21.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C19H25.2ClH.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q2*-1;;;+4/p-2/t2*14-,16+,19+;;;/m11.../s1
InChIKeyMETJRSFCXHPYKG-IZAHSXOQSA-L
MW668.95 g/mol
LogP5.47
Rot. Bonds4

About bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride

bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride (PubChem CID 171377554) has the molecular formula C38H50Cl2Zr and a molecular weight of 668.95 g/mol. Its IUPAC name is bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride
PubChem CID171377554
Molecular FormulaC38H50Cl2Zr
Molecular Weight668.95 g/mol
Exact Mass666.23
IUPAC Namebis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[c-]1ccc2ccccc21.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C19H25.2ClH.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q2*-1;;;+4/p-2/t2*14-,16+,19+;;;/m11.../s1
InChIKeyMETJRSFCXHPYKG-IZAHSXOQSA-L
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.95
LogP ≤ 55.47
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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Related Compounds

1-[(1R,5S)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide
CID 134856636
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]quinoline
CID 122214686
bis(1-propan-2-ylinden-1-ide);zirconium(4+);dichloride
CID 173246925
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 98053481
CID 10096491
CID 10096491
(5-methyl-2-propan-2-ylcyclohexyl)-phenylphosphane
CID 16695575
CID 10277160
CID 10277160
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 2734569
benzyl-methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphane
CID 562813
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
bis(5-methyl-2-propan-2-ylcyclohexyl)-phenyl-phosphanylphosphanium
CID 88798842
(5-methyl-2-propan-2-ylcyclohexyl)-oxo-phenylphosphanium
CID 12847229

Frequently Asked Questions

What is the IUPAC name of bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride?
The IUPAC name of bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride (CID 171377554) is bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[c-]1ccc2ccccc21.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride?
The InChIKey is METJRSFCXHPYKG-IZAHSXOQSA-L. The full InChI is InChI=1S/2C19H25.2ClH.Zr/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q2*-1;;;+4/p-2/t2*14-,16+,19+;;;/m11.../s1.
What are the key properties of bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride?
bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride has a molecular weight of 668.95 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]inden-1-ide);zirconium(4+);dichloride is sourced from PubChem (CID 171377554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).