4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)

C9H11Br3Ti — CID 87518890

IUPAC4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)
SMILESBr[Ti+](Br)Br.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.3BrH.Ti/c1-2-5-9-7-3-6-8(9)4-1;;;;/h3,6-7H,1-2,4-5H2;3*1H;/q-1;;;;+4/p-3
InChIKeyTYXHIXMXSGXRMW-UHFFFAOYSA-K
MW406.77 g/mol
LogP4.82
Rot. Bonds

About 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)

4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+) (PubChem CID 87518890) has the molecular formula C9H11Br3Ti and a molecular weight of 406.77 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+).

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)
PubChem CID87518890
Molecular FormulaC9H11Br3Ti
Molecular Weight406.77 g/mol
Exact Mass403.79
IUPAC Name4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)
SMILESBr[Ti+](Br)Br.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.3BrH.Ti/c1-2-5-9-7-3-6-8(9)4-1;;;;/h3,6-7H,1-2,4-5H2;3*1H;/q-1;;;;+4/p-3
InChIKeyTYXHIXMXSGXRMW-UHFFFAOYSA-K
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)?
The IUPAC name of 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+) (CID 87518890) is 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+).
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+) is Br[Ti+](Br)Br.c1cc2c([cH-]1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)?
The InChIKey is TYXHIXMXSGXRMW-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H11.3BrH.Ti/c1-2-5-9-7-3-6-8(9)4-1;;;;/h3,6-7H,1-2,4-5H2;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+)?
4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+) has a molecular weight of 406.77 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-inden-1-ide;tribromotitanium(1+) is sourced from PubChem (CID 87518890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).