bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride

C34H48F2P2Ti — CID 87829057

IUPACbis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.[F-].[F-].[Ti+4]
InChIInChI=1S/2C17H24P.2FH.Ti/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;;;/h2*7-12H,1-6H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXPTOQZPROIDTAX-UHFFFAOYSA-L
MW604.57 g/mol
LogP4.53
Rot. Bonds2

About bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride

bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride (PubChem CID 87829057) has the molecular formula C34H48F2P2Ti and a molecular weight of 604.57 g/mol. Its IUPAC name is bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride.

Molecular Properties

Compound Namebis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride
PubChem CID87829057
Molecular FormulaC34H48F2P2Ti
Molecular Weight604.57 g/mol
Exact Mass604.27
IUPAC Namebis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.[F-].[F-].[Ti+4]
InChIInChI=1S/2C17H24P.2FH.Ti/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;;;/h2*7-12H,1-6H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXPTOQZPROIDTAX-UHFFFAOYSA-L
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.57
LogP ≤ 54.53
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(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride?
The IUPAC name of bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride (CID 87829057) is bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride.
What is the SMILES notation for bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride?
The canonical SMILES for bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride is CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.[F-].[F-].[Ti+4].
What is the InChIKey of bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride?
The InChIKey is XPTOQZPROIDTAX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2FH.Ti/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;;;/h2*7-12H,1-6H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride?
bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride has a molecular weight of 604.57 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride is sourced from PubChem (CID 87829057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).