cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride

C20H15Cl2PTi — CID 21094907

IUPACcyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride
SMILES[C-]1=C(P(c2ccccc2)[c-]2ccc3ccccc32)C=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H15P.2ClH.Ti/c1-2-9-17(10-3-1)21(18-11-5-6-12-18)20-15-14-16-8-4-7-13-19(16)20;;;/h1-5,7-11,13-15H,6H2;2*1H;/q-2;;;+4/p-2
InChIKeyPBFGZXAOGZTXQM-UHFFFAOYSA-L
MW405.09 g/mol
LogP-1.36
Rot. Bonds3

About cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride

cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride (PubChem CID 21094907) has the molecular formula C20H15Cl2PTi and a molecular weight of 405.09 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride
PubChem CID21094907
Molecular FormulaC20H15Cl2PTi
Molecular Weight405.09 g/mol
Exact Mass403.98
IUPAC Namecyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride
SMILES[C-]1=C(P(c2ccccc2)[c-]2ccc3ccccc32)C=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H15P.2ClH.Ti/c1-2-9-17(10-3-1)21(18-11-5-6-12-18)20-15-14-16-8-4-7-13-19(16)20;;;/h1-5,7-11,13-15H,6H2;2*1H;/q-2;;;+4/p-2
InChIKeyPBFGZXAOGZTXQM-UHFFFAOYSA-L
XLogP-1.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 5-1.36
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(indenyl)zirconium dichloride
CID 15789605
Bisindenyltitanium dichloride
CID 202571
(Indenyl)titanium(IV) Trichloride
CID 15302996
Titanium, dichlorobis(4,5,6,7-tetrahydro-pi-indenyl)-
CID 202573
Zirconium(4+) chloride 2-methyl-1H-inden-1-ide (1/2/2)
CID 22909881
Diindenyltitanium dichloride
CID 6711659
Bis(indenyl)magnesium
CID 13510698
Bis(indenyl)cobalt
CID 15328664
Cyclopentadienylindenyl-zirconium dichloride
CID 15397844
Bis(indenyl)ruthenium
CID 15775930
Zirconium(4+) 1H-inden-1-ide methanide (1/2/2)
CID 15902081
Bis(indenyl)zir-coniumdichloride
CID 16212993

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride?
The IUPAC name of cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride (CID 21094907) is cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride?
The canonical SMILES for cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride is [C-]1=C(P(c2ccccc2)[c-]2ccc3ccccc32)C=CC1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride?
The InChIKey is PBFGZXAOGZTXQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H15P.2ClH.Ti/c1-2-9-17(10-3-1)21(18-11-5-6-12-18)20-15-14-16-8-4-7-13-19(16)20;;;/h1-5,7-11,13-15H,6H2;2*1H;/q-2;;;+4/p-2.
What are the key properties of cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride?
cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride has a molecular weight of 405.09 g/mol, XLogP of -1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-yl-inden-1-id-1-yl-phenylphosphane;titanium(4+);dichloride is sourced from PubChem (CID 21094907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).