dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride

C36H48Cl2P2Zr — CID 21095996

IUPACdicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride
SMILESCC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1
InChIInChI=1S/C21H28P.C15H20P.2ClH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h7-10,15-16,19-20H,1-6,11-14H2;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBNVPEYJVJBCCNH-UHFFFAOYSA-L
MW704.86 g/mol
LogP4.82
Rot. Bonds6

About dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride

dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride (PubChem CID 21095996) has the molecular formula C36H48Cl2P2Zr and a molecular weight of 704.86 g/mol. Its IUPAC name is dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride.

Molecular Properties

Compound Namedicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride
PubChem CID21095996
Molecular FormulaC36H48Cl2P2Zr
Molecular Weight704.86 g/mol
Exact Mass702.17
IUPAC Namedicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride
SMILESCC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1
InChIInChI=1S/C21H28P.C15H20P.2ClH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h7-10,15-16,19-20H,1-6,11-14H2;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBNVPEYJVJBCCNH-UHFFFAOYSA-L
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.86
LogP ≤ 54.82
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(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride
CID 21096564
bis(cyclopenta-1,3-diene);bis(dicyclohexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride
CID 21095907
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride
CID 87828214
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87828526
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl(dimethyl)phosphane);bis(zirconium(2+));dichloride
CID 21096067
bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
CID 87828804
1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride
CID 21096015
bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1H-inden-1-id-2-yl(dimethyl)phosphane);bis(zirconium(2+));dichloride
CID 21096050
hafnium;bis(1H-inden-1-id-2-yl(dimethyl)phosphane)
CID 87828607
dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride
CID 87829716
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 21096379
tetrakis(dicyclohexyl-(4,7-dimethyl-1H-inden-1-id-2-yl)phosphane);bis(zirconium(2+));dichloride
CID 21096505

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
The IUPAC name of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride (CID 21095996) is dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride.
What is the SMILES notation for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
The canonical SMILES for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride is CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1.
What is the InChIKey of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
The InChIKey is BNVPEYJVJBCCNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28P.C15H20P.2ClH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h7-10,15-16,19-20H,1-6,11-14H2;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride has a molecular weight of 704.86 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride is sourced from PubChem (CID 21095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).