bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)

C26H44O2Ti — CID 157436386

IUPACbis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.[Ti+4]
InChIInChI=1S/2C10H15.2C3H7O.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-3(2)4;/h2*1-5H3;2*3H,1-2H3;/q4*-1;+4
InChIKeyBRDPXVITBLVBNR-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.40
Rot. Bonds

About bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)

bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+) (PubChem CID 157436386) has the molecular formula C26H44O2Ti and a molecular weight of 436.50 g/mol. Its IUPAC name is bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Namebis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)
PubChem CID157436386
Molecular FormulaC26H44O2Ti
Molecular Weight436.50 g/mol
Exact Mass436.28
IUPAC Namebis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.[Ti+4]
InChIInChI=1S/2C10H15.2C3H7O.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-3(2)4;/h2*1-5H3;2*3H,1-2H3;/q4*-1;+4
InChIKeyBRDPXVITBLVBNR-UHFFFAOYSA-N
XLogP5.40
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.40
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(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)?
The IUPAC name of bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+) (CID 157436386) is bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+).
What is the SMILES notation for bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)?
The canonical SMILES for bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.[Ti+4].
What is the InChIKey of bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)?
The InChIKey is BRDPXVITBLVBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.2C3H7O.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-3(2)4;/h2*1-5H3;2*3H,1-2H3;/q4*-1;+4.
What are the key properties of bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+)?
bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+) has a molecular weight of 436.50 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 157436386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).