2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride

C20H23Cl2PZr — CID 87829048

IUPAC2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride
SMILESC1=CCC2CC[CH-]C2=C1.CP(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H12P.C9H11.2ClH.Zr/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,1-2H3;1-2,4,6,9H,3,5,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyCCCOOJZSLCKGCD-UHFFFAOYSA-L
MW456.51 g/mol
LogP-0.58
Rot. Bonds1

About 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride

2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride (PubChem CID 87829048) has the molecular formula C20H23Cl2PZr and a molecular weight of 456.51 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride
PubChem CID87829048
Molecular FormulaC20H23Cl2PZr
Molecular Weight456.51 g/mol
Exact Mass454.00
IUPAC Name2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride
SMILESC1=CCC2CC[CH-]C2=C1.CP(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H12P.C9H11.2ClH.Zr/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,1-2H3;1-2,4,6,9H,3,5,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyCCCOOJZSLCKGCD-UHFFFAOYSA-L
XLogP-0.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
CID 159694847
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hafnium;bis(1H-inden-1-id-2-yl(dimethyl)phosphane)
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bis(1H-inden-1-id-2-yl(dimethyl)phosphane);titanium(2+)
CID 21096581
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)
CID 158410981
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);carbanide;silylidenezirconium
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CID 87830426
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CID 174403588
CID 172710526
CID 172710526
CID 172847750
CID 172847750
2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
CID 21096147
9H-fluoren-9-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(2+)
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride (CID 87829048) is 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride is C1=CCC2CC[CH-]C2=C1.CP(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride?
The InChIKey is CCCOOJZSLCKGCD-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H12P.C9H11.2ClH.Zr/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,1-2H3;1-2,4,6,9H,3,5,7H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride?
2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride has a molecular weight of 456.51 g/mol, XLogP of -0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride is sourced from PubChem (CID 87829048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).