benzoic acid;carbanide;cyclopenta-1,3-diene;titanium

C31H38O6Ti-6 — CID 173275029

IUPACbenzoic acid;carbanide;cyclopenta-1,3-diene;titanium
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/3C7H6O2.C5H5.5CH3.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;5*1H3;/q;;;6*-1;
InChIKeyZZESUOBQVAYKHB-UHFFFAOYSA-N
MW554.51 g/mol
LogP7.71
Rot. Bonds3

About benzoic acid;carbanide;cyclopenta-1,3-diene;titanium

benzoic acid;carbanide;cyclopenta-1,3-diene;titanium (PubChem CID 173275029) has the molecular formula C31H38O6Ti-6 and a molecular weight of 554.51 g/mol. Its IUPAC name is benzoic acid;carbanide;cyclopenta-1,3-diene;titanium.

Molecular Properties

Compound Namebenzoic acid;carbanide;cyclopenta-1,3-diene;titanium
PubChem CID173275029
Molecular FormulaC31H38O6Ti-6
Molecular Weight554.51 g/mol
Exact Mass554.22
IUPAC Namebenzoic acid;carbanide;cyclopenta-1,3-diene;titanium
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/3C7H6O2.C5H5.5CH3.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;5*1H3;/q;;;6*-1;
InChIKeyZZESUOBQVAYKHB-UHFFFAOYSA-N
XLogP7.71
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 57.71
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 benzoic acid;carbanide;cyclopenta-1,3-diene;titanium?
The IUPAC name of benzoic acid;carbanide;cyclopenta-1,3-diene;titanium (CID 173275029) is benzoic acid;carbanide;cyclopenta-1,3-diene;titanium.
What is the SMILES notation for benzoic acid;carbanide;cyclopenta-1,3-diene;titanium?
The canonical SMILES for benzoic acid;carbanide;cyclopenta-1,3-diene;titanium is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of benzoic acid;carbanide;cyclopenta-1,3-diene;titanium?
The InChIKey is ZZESUOBQVAYKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O2.C5H5.5CH3.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;5*1H3;/q;;;6*-1;.
What are the key properties of benzoic acid;carbanide;cyclopenta-1,3-diene;titanium?
benzoic acid;carbanide;cyclopenta-1,3-diene;titanium has a molecular weight of 554.51 g/mol, XLogP of 7.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;carbanide;cyclopenta-1,3-diene;titanium is sourced from PubChem (CID 173275029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).