CID 135046656

C18H20OTi — CID 135046656

IUPAC—
SMILESCOc1[c-]cccc1.[CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/C7H7O.2C5H5.CH3.Ti/c1-8-7-5-3-2-4-6-7;2*1-2-4-5-3-1;;/h2-5H,1H3;2*1-5H;1H3;/q-1;;;-1;+2
InChIKeyGQSLNWGZRIQYSE-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.99
Rot. Bonds1

About CID 135046656

CID 135046656 (PubChem CID 135046656) has the molecular formula C18H20OTi and a molecular weight of 300.22 g/mol.

Molecular Properties

Compound NameCID 135046656
PubChem CID135046656
Molecular FormulaC18H20OTi
Molecular Weight300.22 g/mol
Exact Mass300.10
IUPAC Name—
SMILESCOc1[c-]cccc1.[CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/C7H7O.2C5H5.CH3.Ti/c1-8-7-5-3-2-4-6-7;2*1-2-4-5-3-1;;/h2-5H,1H3;2*1-5H;1H3;/q-1;;;-1;+2
InChIKeyGQSLNWGZRIQYSE-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl phenyl carbonate
CID 101152572
methanidyloxybenzene;uranium(2+)
CID 145059965
lithium ethoxybenzene
CID 15579198
magnesium;phenoxybenzene;chloride
CID 139896734
sodium phenylperoxybenzene
CID 174640898
magnesium;2-methylpropane;(2-methylpropan-2-yl)oxybenzene;hydrobromide
CID 87198252
bis(chloropalladium(1+));bis(diphenyl phenyl phosphite)
CID 71573919
magnesium;1,3-dimethoxybenzene-2-ide;bromide
CID 15635491
carbanide;methylbenzene;uranium(2+)
CID 20703759
carbanide;iridium(3+);methyl-bis(phenoxy)phosphanium;2-pyridin-2-ylpyridine
CID 159046711
1-chloro-3-methoxybenzene-4-ide;zinc;hydrobromide
CID 175541327
[(Z)-2-phenylethenyl]benzene
CID 101447651

Frequently Asked Questions

What is the IUPAC name of CID 135046656?
The IUPAC name of CID 135046656 (CID 135046656) is not available.
What is the SMILES notation for CID 135046656?
The canonical SMILES for CID 135046656 is COc1[c-]cccc1.[CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2].
What is the InChIKey of CID 135046656?
The InChIKey is GQSLNWGZRIQYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O.2C5H5.CH3.Ti/c1-8-7-5-3-2-4-6-7;2*1-2-4-5-3-1;;/h2-5H,1H3;2*1-5H;1H3;/q-1;;;-1;+2.
What are the key properties of CID 135046656?
CID 135046656 has a molecular weight of 300.22 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046656 is sourced from PubChem (CID 135046656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).