CID 117060276

C18H14Cl2Ti — CID 117060276

IUPAC—
SMILESCl[Ti]Cl.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1
InChIInChI=1S/2C9H7.2ClH.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H;/q;;;;+2/p-2
InChIKeyJXBKMHHGNJJERO-UHFFFAOYSA-L
MW349.08 g/mol
LogP5.15
Rot. Bonds

About CID 117060276

CID 117060276 (PubChem CID 117060276) has the molecular formula C18H14Cl2Ti and a molecular weight of 349.08 g/mol.

Molecular Properties

Compound NameCID 117060276
PubChem CID117060276
Molecular FormulaC18H14Cl2Ti
Molecular Weight349.08 g/mol
Exact Mass348.00
IUPAC Name—
SMILESCl[Ti]Cl.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1
InChIInChI=1S/2C9H7.2ClH.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H;/q;;;;+2/p-2
InChIKeyJXBKMHHGNJJERO-UHFFFAOYSA-L
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.08
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 117060276?
The IUPAC name of CID 117060276 (CID 117060276) is not available.
What is the SMILES notation for CID 117060276?
The canonical SMILES for CID 117060276 is Cl[Ti]Cl.[CH]1[CH][C]2C=CC=C[C]2[CH]1.[CH]1[CH][C]2C=CC=C[C]2[CH]1.
What is the InChIKey of CID 117060276?
The InChIKey is JXBKMHHGNJJERO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H7.2ClH.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 117060276?
CID 117060276 has a molecular weight of 349.08 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 117060276 is sourced from PubChem (CID 117060276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).