cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)

C19H23OTi — CID 87380685

IUPACcyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)
SMILESCC(C)=[Ti+].CC=CC=COc1ccccc1.[C-]1=CC=CC1
InChIInChI=1S/C11H12O.C5H5.C3H6.Ti/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-2-4-5-3-1;1-3-2;/h2-10H,1H3;1-3H,4H2;1-2H3;/q;-1;;+1
InChIKeyXTUFFRCHOIVDJF-UHFFFAOYSA-N
MW315.26 g/mol
LogP5.21
Rot. Bonds3

About cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)

cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+) (PubChem CID 87380685) has the molecular formula C19H23OTi and a molecular weight of 315.26 g/mol. Its IUPAC name is cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)
PubChem CID87380685
Molecular FormulaC19H23OTi
Molecular Weight315.26 g/mol
Exact Mass315.12
IUPAC Namecyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)
SMILESCC(C)=[Ti+].CC=CC=COc1ccccc1.[C-]1=CC=CC1
InChIInChI=1S/C11H12O.C5H5.C3H6.Ti/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-2-4-5-3-1;1-3-2;/h2-10H,1H3;1-3H,4H2;1-2H3;/q;-1;;+1
InChIKeyXTUFFRCHOIVDJF-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.26
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)?
The IUPAC name of cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+) (CID 87380685) is cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+).
What is the SMILES notation for cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)?
The canonical SMILES for cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+) is CC(C)=[Ti+].CC=CC=COc1ccccc1.[C-]1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)?
The InChIKey is XTUFFRCHOIVDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C5H5.C3H6.Ti/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-2-4-5-3-1;1-3-2;/h2-10H,1H3;1-3H,4H2;1-2H3;/q;-1;;+1.
What are the key properties of cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+)?
cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+) has a molecular weight of 315.26 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;penta-1,3-dienoxybenzene;propan-2-ylidenetitanium(1+) is sourced from PubChem (CID 87380685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).