tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium

C30H43O6Ti- — CID 18780984

IUPACtris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium
SMILESO=C(O)C1CCCCC1.O=C(O)C1CCCCC1.O=C(O)C1CCCCC1.[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C7H12O2.Ti/c1-2-5-9-7-3-6-8(9)4-1;3*8-7(9)6-4-2-1-3-5-6;/h1-7H;3*6H,1-5H2,(H,8,9);/q-1;;;;
InChIKeyHLKRZYYDYLUTGE-UHFFFAOYSA-N
MW547.54 g/mol
LogP7.51
Rot. Bonds3

About tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium

tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium (PubChem CID 18780984) has the molecular formula C30H43O6Ti- and a molecular weight of 547.54 g/mol. Its IUPAC name is tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium.

Molecular Properties

Compound Nametris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium
PubChem CID18780984
Molecular FormulaC30H43O6Ti-
Molecular Weight547.54 g/mol
Exact Mass547.25
IUPAC Nametris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium
SMILESO=C(O)C1CCCCC1.O=C(O)C1CCCCC1.O=C(O)C1CCCCC1.[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C7H12O2.Ti/c1-2-5-9-7-3-6-8(9)4-1;3*8-7(9)6-4-2-1-3-5-6;/h1-7H;3*6H,1-5H2,(H,8,9);/q-1;;;;
InChIKeyHLKRZYYDYLUTGE-UHFFFAOYSA-N
XLogP7.51
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium?
The IUPAC name of tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium (CID 18780984) is tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium.
What is the SMILES notation for tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium?
The canonical SMILES for tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium is O=C(O)C1CCCCC1.O=C(O)C1CCCCC1.O=C(O)C1CCCCC1.[Ti].c1ccc2[cH-]ccc2c1.
What is the InChIKey of tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium?
The InChIKey is HLKRZYYDYLUTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.3C7H12O2.Ti/c1-2-5-9-7-3-6-8(9)4-1;3*8-7(9)6-4-2-1-3-5-6;/h1-7H;3*6H,1-5H2,(H,8,9);/q-1;;;;.
What are the key properties of tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium?
tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium has a molecular weight of 547.54 g/mol, XLogP of 7.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexanecarboxylic acid);1H-inden-1-ide;titanium is sourced from PubChem (CID 18780984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).