bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)

C28H28F4O2Ti — CID 139669425

IUPACbis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)
SMILESCC(C)Oc1ccc(F)[c-]c1F.CC(C)Oc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C9H9F2O.2C5H5.Ti/c2*1-6(2)12-9-4-3-7(10)5-8(9)11;2*1-2-4-5-3-1;/h2*3-4,6H,1-2H3;2*1-5H;/q4*-1;+4
InChIKeyIFAKMVRVQFSREK-UHFFFAOYSA-N
MW520.39 g/mol
LogP7.91
Rot. Bonds4

About bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)

bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+) (PubChem CID 139669425) has the molecular formula C28H28F4O2Ti and a molecular weight of 520.39 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)
PubChem CID139669425
Molecular FormulaC28H28F4O2Ti
Molecular Weight520.39 g/mol
Exact Mass520.15
IUPAC Namebis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)
SMILESCC(C)Oc1ccc(F)[c-]c1F.CC(C)Oc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C9H9F2O.2C5H5.Ti/c2*1-6(2)12-9-4-3-7(10)5-8(9)11;2*1-2-4-5-3-1;/h2*3-4,6H,1-2H3;2*1-5H;/q4*-1;+4
InChIKeyIFAKMVRVQFSREK-UHFFFAOYSA-N
XLogP7.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+) (CID 139669425) is bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+) is CC(C)Oc1ccc(F)[c-]c1F.CC(C)Oc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)?
The InChIKey is IFAKMVRVQFSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9F2O.2C5H5.Ti/c2*1-6(2)12-9-4-3-7(10)5-8(9)11;2*1-2-4-5-3-1;/h2*3-4,6H,1-2H3;2*1-5H;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+) has a molecular weight of 520.39 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-propan-2-yloxybenzene-3-ide);titanium(4+) is sourced from PubChem (CID 139669425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).