bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)

C24H24O2Ti — CID 23365963

IUPACbis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)
SMILESCOc1cc[c-]cc1.COc1cc[c-]cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C7H7O.2C5H5.Ti/c2*1-8-7-5-3-2-4-6-7;2*1-2-4-5-3-1;/h2*3-6H,1H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyCXDVOPDNNINNFK-UHFFFAOYSA-N
MW392.32 g/mol
LogP5.60
Rot. Bonds2

About bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)

bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+) (PubChem CID 23365963) has the molecular formula C24H24O2Ti and a molecular weight of 392.32 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)
PubChem CID23365963
Molecular FormulaC24H24O2Ti
Molecular Weight392.32 g/mol
Exact Mass392.13
IUPAC Namebis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)
SMILESCOc1cc[c-]cc1.COc1cc[c-]cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C7H7O.2C5H5.Ti/c2*1-8-7-5-3-2-4-6-7;2*1-2-4-5-3-1;/h2*3-6H,1H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyCXDVOPDNNINNFK-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 55.60
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);methoxybenzene;titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+) (CID 23365963) is bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+) is COc1cc[c-]cc1.COc1cc[c-]cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)?
The InChIKey is CXDVOPDNNINNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7O.2C5H5.Ti/c2*1-8-7-5-3-2-4-6-7;2*1-2-4-5-3-1;/h2*3-6H,1H3;2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+)?
bis(cyclopenta-1,3-diene);methoxybenzene;titanium(4+) has a molecular weight of 392.32 g/mol, XLogP of 5.60, 2 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);methoxybenzene;titanium(4+) is sourced from PubChem (CID 23365963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).