carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate

C30H32O6Ti-5 — CID 173275087

IUPACcarbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/3C7H6O2.C5H5.4CH3.Ti/c3*8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;/h3*1-5H,(H,8,9);1-3H,4H2;4*1H3;/q;;;5*-1;+3/p-3
InChIKeyAFIXTQNNDBMNNF-UHFFFAOYSA-K
MW536.45 g/mol
LogP3.25
Rot. Bonds3

About carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate

carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate (PubChem CID 173275087) has the molecular formula C30H32O6Ti-5 and a molecular weight of 536.45 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate
PubChem CID173275087
Molecular FormulaC30H32O6Ti-5
Molecular Weight536.45 g/mol
Exact Mass536.17
IUPAC Namecarbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/3C7H6O2.C5H5.4CH3.Ti/c3*8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;/h3*1-5H,(H,8,9);1-3H,4H2;4*1H3;/q;;;5*-1;+3/p-3
InChIKeyAFIXTQNNDBMNNF-UHFFFAOYSA-K
XLogP3.25
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;carbanide;cyclopenta-1,3-diene;titanium
CID 173275029
dizinc;benzoate;hydroxide
CID 157317749
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
aluminum dibenzoate
CID 18679092
barium(2+) benzoate
CID 22608800
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
copper tribenzoate
CID 158096746

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate?
The IUPAC name of carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate (CID 173275087) is carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti+3].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate?
The InChIKey is AFIXTQNNDBMNNF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O2.C5H5.4CH3.Ti/c3*8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;;;/h3*1-5H,(H,8,9);1-3H,4H2;4*1H3;/q;;;5*-1;+3/p-3.
What are the key properties of carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate?
carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate has a molecular weight of 536.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate is sourced from PubChem (CID 173275087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).