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

C34H48Cl2P2Ti — CID 87828810

IUPACbis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C17H24P.2ClH.Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFHJXPTVBETVWQD-UHFFFAOYSA-L
MW637.48 g/mol
LogP3.96
Rot. Bonds10

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

bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride (PubChem CID 87828810) has the molecular formula C34H48Cl2P2Ti and a molecular weight of 637.48 g/mol. Its IUPAC name is bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride
PubChem CID87828810
Molecular FormulaC34H48Cl2P2Ti
Molecular Weight637.48 g/mol
Exact Mass636.21
IUPAC Namebis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C17H24P.2ClH.Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFHJXPTVBETVWQD-UHFFFAOYSA-L
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.48
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride?
The IUPAC name of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride (CID 87828810) is bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride.
What is the SMILES notation for bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride?
The canonical SMILES for bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride is CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride?
The InChIKey is FHJXPTVBETVWQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2ClH.Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride?
bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride has a molecular weight of 637.48 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride is sourced from PubChem (CID 87828810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).