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

C34H40F4O2Ti — CID 22163339

IUPACbis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+)
SMILESCCCCCCOc1ccc(F)[c-]c1F.CCCCCCOc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C12H15F2O.2C5H5.Ti/c2*1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14;2*1-2-4-5-3-1;/h2*6-7H,2-5,8H2,1H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyICOJVLBLTCEZDE-UHFFFAOYSA-N
MW604.55 g/mol
LogP10.06
Rot. Bonds12

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

bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+) (PubChem CID 22163339) has the molecular formula C34H40F4O2Ti and a molecular weight of 604.55 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+)
PubChem CID22163339
Molecular FormulaC34H40F4O2Ti
Molecular Weight604.55 g/mol
Exact Mass604.24
IUPAC Namebis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+)
SMILESCCCCCCOc1ccc(F)[c-]c1F.CCCCCCOc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C12H15F2O.2C5H5.Ti/c2*1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14;2*1-2-4-5-3-1;/h2*6-7H,2-5,8H2,1H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyICOJVLBLTCEZDE-UHFFFAOYSA-N
XLogP10.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexoxybenzene-3-ide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+) (CID 22163339) is bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+) is CCCCCCOc1ccc(F)[c-]c1F.CCCCCCOc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+)?
The InChIKey is ICOJVLBLTCEZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15F2O.2C5H5.Ti/c2*1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14;2*1-2-4-5-3-1;/h2*6-7H,2-5,8H2,1H3;2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(2,4-difluoro-1-hexoxybenzene-3-ide);titanium(4+) has a molecular weight of 604.55 g/mol, XLogP of 10.06, 12 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-hexoxybenzene-3-ide);titanium(4+) is sourced from PubChem (CID 22163339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).