prop-1-ene;titanium(4+);tetrabenzoate

C31H25O8Ti- — CID 173022113

IUPACprop-1-ene;titanium(4+);tetrabenzoate
SMILESC=C[CH2-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ti+4]
InChIInChI=1S/4C7H6O2.C3H5.Ti/c4*8-7(9)6-4-2-1-3-5-6;1-3-2;/h4*1-5H,(H,8,9);3H,1-2H2;/q;;;;-1;+4/p-4
InChIKeyIPBGVPJIPLNIJX-UHFFFAOYSA-J
MW573.40 g/mol
LogP1.20
Rot. Bonds4

About prop-1-ene;titanium(4+);tetrabenzoate

prop-1-ene;titanium(4+);tetrabenzoate (PubChem CID 173022113) has the molecular formula C31H25O8Ti- and a molecular weight of 573.40 g/mol. Its IUPAC name is prop-1-ene;titanium(4+);tetrabenzoate.

Molecular Properties

Compound Nameprop-1-ene;titanium(4+);tetrabenzoate
PubChem CID173022113
Molecular FormulaC31H25O8Ti-
Molecular Weight573.40 g/mol
Exact Mass573.10
IUPAC Nameprop-1-ene;titanium(4+);tetrabenzoate
SMILESC=C[CH2-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ti+4]
InChIInChI=1S/4C7H6O2.C3H5.Ti/c4*8-7(9)6-4-2-1-3-5-6;1-3-2;/h4*1-5H,(H,8,9);3H,1-2H2;/q;;;;-1;+4/p-4
InChIKeyIPBGVPJIPLNIJX-UHFFFAOYSA-J
XLogP1.20
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.40
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate
CID 173296038
sodium;formaldehyde;benzoate
CID 159976581
azanium benzoate
CID 15830
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810

Frequently Asked Questions

What is the IUPAC name of prop-1-ene;titanium(4+);tetrabenzoate?
The IUPAC name of prop-1-ene;titanium(4+);tetrabenzoate (CID 173022113) is prop-1-ene;titanium(4+);tetrabenzoate.
What is the SMILES notation for prop-1-ene;titanium(4+);tetrabenzoate?
The canonical SMILES for prop-1-ene;titanium(4+);tetrabenzoate is C=C[CH2-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ti+4].
What is the InChIKey of prop-1-ene;titanium(4+);tetrabenzoate?
The InChIKey is IPBGVPJIPLNIJX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6O2.C3H5.Ti/c4*8-7(9)6-4-2-1-3-5-6;1-3-2;/h4*1-5H,(H,8,9);3H,1-2H2;/q;;;;-1;+4/p-4.
What are the key properties of prop-1-ene;titanium(4+);tetrabenzoate?
prop-1-ene;titanium(4+);tetrabenzoate has a molecular weight of 573.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;titanium(4+);tetrabenzoate is sourced from PubChem (CID 173022113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).