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

C54H40Cl2P2Ti — CID 87829471

IUPACbis(diphenyl-(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/2C27H20P.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*1-20H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWHSRMVOAIGSHMK-UHFFFAOYSA-L
MW869.64 g/mol
LogP5.97
Rot. Bonds8

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

bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride (PubChem CID 87829471) has the molecular formula C54H40Cl2P2Ti and a molecular weight of 869.64 g/mol. Its IUPAC name is bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
PubChem CID87829471
Molecular FormulaC54H40Cl2P2Ti
Molecular Weight869.64 g/mol
Exact Mass868.15
IUPAC Namebis(diphenyl-(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/2C27H20P.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*1-20H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWHSRMVOAIGSHMK-UHFFFAOYSA-L
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.64
LogP ≤ 55.97
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

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
ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride
CID 87865337
bis(dicyclohexyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
CID 87828804
bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride
CID 87830220
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
2-(2,2-dimethylpropyl)-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 174379784
CID 173284099
CID 173284099
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664

Frequently Asked Questions

What is the IUPAC name of bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
The IUPAC name of bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride (CID 87829471) is bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride.
What is the SMILES notation for bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
The canonical SMILES for bis(diphenyl-(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(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
The InChIKey is WHSRMVOAIGSHMK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H20P.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*1-20H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride?
bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride has a molecular weight of 869.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride is sourced from PubChem (CID 87829471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).