bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride

C54H64Cl2P2Ti — CID 87828804

IUPACbis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc(-c2cccc3[cH-]c(P(C4CCCCC4)C4CCCCC4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(P(C4CCCCC4)C4CCCCC4)cc23)cc1
InChIInChI=1S/2C27H32P.2ClH.Ti/c2*1-4-11-21(12-5-1)26-18-10-13-22-19-25(20-27(22)26)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24;;;/h2*1,4-5,10-13,18-20,23-24H,2-3,6-9,14-17H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJBSSUPQLUIZCPC-UHFFFAOYSA-L
MW893.83 g/mol
LogP10.00
Rot. Bonds8

About bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride

bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride (PubChem CID 87828804) has the molecular formula C54H64Cl2P2Ti and a molecular weight of 893.83 g/mol. Its IUPAC name is bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
PubChem CID87828804
Molecular FormulaC54H64Cl2P2Ti
Molecular Weight893.83 g/mol
Exact Mass892.33
IUPAC Namebis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc(-c2cccc3[cH-]c(P(C4CCCCC4)C4CCCCC4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(P(C4CCCCC4)C4CCCCC4)cc23)cc1
InChIInChI=1S/2C27H32P.2ClH.Ti/c2*1-4-11-21(12-5-1)26-18-10-13-22-19-25(20-27(22)26)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24;;;/h2*1,4-5,10-13,18-20,23-24H,2-3,6-9,14-17H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJBSSUPQLUIZCPC-UHFFFAOYSA-L
XLogP10.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.83
LogP ≤ 510.00
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(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
CID 87829471
tetrakis(dimethyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);bis(zirconium(2+));dichloride
CID 21096577
bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride
CID 21096560
bis(2-cyclohexyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+)
CID 150708646
ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride
CID 87865337
bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride
CID 87830220
azane;dicyclohexyl-(2-phenylphenyl)phosphane
CID 86613582
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1,9-dihydrofluoren-1-ide;titanium(4+);dichloride
CID 87828214
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride
CID 21095996
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
bis(dimethylsilylidenezirconium(2+));tetrakis(2,4-diphenyl-1H-inden-1-ide);dichloride
CID 22602504
CID 176896132
CID 176896132

Frequently Asked Questions

What is the IUPAC name of bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
The IUPAC name of bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride (CID 87828804) is bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride.
What is the SMILES notation for bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
The canonical SMILES for bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride is [Cl-].[Cl-].[Ti+4].c1ccc(-c2cccc3[cH-]c(P(C4CCCCC4)C4CCCCC4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(P(C4CCCCC4)C4CCCCC4)cc23)cc1.
What is the InChIKey of bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
The InChIKey is JBSSUPQLUIZCPC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H32P.2ClH.Ti/c2*1-4-11-21(12-5-1)26-18-10-13-22-19-25(20-27(22)26)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24;;;/h2*1,4-5,10-13,18-20,23-24H,2-3,6-9,14-17H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride has a molecular weight of 893.83 g/mol, XLogP of 10.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride is sourced from PubChem (CID 87828804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).