carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium

C22H50O3Ti-6 — CID 173208512

IUPACcarbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.3C4H10O.5CH3.Ti/c1-2-4-5-3-1;3*1-4(2,3)5;;;;;;/h1-3H,4H2;3*5H,1-3H3;5*1H3;/q-1;;;;5*-1;
InChIKeyMTRDAVSMQWDSRW-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.89
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium

carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium (PubChem CID 173208512) has the molecular formula C22H50O3Ti-6 and a molecular weight of 410.51 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium
PubChem CID173208512
Molecular FormulaC22H50O3Ti-6
Molecular Weight410.51 g/mol
Exact Mass410.33
IUPAC Namecarbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.3C4H10O.5CH3.Ti/c1-2-4-5-3-1;3*1-4(2,3)5;;;;;;/h1-3H,4H2;3*5H,1-3H3;5*1H3;/q-1;;;;5*-1;
InChIKeyMTRDAVSMQWDSRW-UHFFFAOYSA-N
XLogP5.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.89
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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Related Compounds

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CID 19077938
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CID 175123773
bis(cyclopenta-1,3-diene);methanol;titanium(2+)
CID 23439273
zinc;carbanide;cyclopenta-1,3-diene
CID 23116545
carbanide;cyclopenta-1,3-diene;zinc
CID 173150447
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CID 175390139
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CID 173399564
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CID 175422555

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium?
The IUPAC name of carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium (CID 173208512) is carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium is CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium?
The InChIKey is MTRDAVSMQWDSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.3C4H10O.5CH3.Ti/c1-2-4-5-3-1;3*1-4(2,3)5;;;;;;/h1-3H,4H2;3*5H,1-3H3;5*1H3;/q-1;;;;5*-1;.
What are the key properties of carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium?
carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium has a molecular weight of 410.51 g/mol, XLogP of 5.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;tris(2-methylpropan-2-ol);titanium is sourced from PubChem (CID 173208512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).