1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride

C18H23Cl2OTi — CID 87977778

IUPAC1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride
SMILESCC(C)(C)Oc1ccccc1C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H23O.2ClH.Ti/c1-17(2,3)19-16-13-9-8-12-15(16)18(4,5)14-10-6-7-11-14;;;/h6,8-10,12-13H,7H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyQIRPXDHNSQSPIM-UHFFFAOYSA-L
MW374.15 g/mol
LogP-1.16
Rot. Bonds3

About 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride

1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride (PubChem CID 87977778) has the molecular formula C18H23Cl2OTi and a molecular weight of 374.15 g/mol. Its IUPAC name is 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride.

Molecular Properties

Compound Name1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride
PubChem CID87977778
Molecular FormulaC18H23Cl2OTi
Molecular Weight374.15 g/mol
Exact Mass373.06
IUPAC Name1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride
SMILESCC(C)(C)Oc1ccccc1C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H23O.2ClH.Ti/c1-17(2,3)19-16-13-9-8-12-15(16)18(4,5)14-10-6-7-11-14;;;/h6,8-10,12-13H,7H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyQIRPXDHNSQSPIM-UHFFFAOYSA-L
XLogP-1.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.15
LogP ≤ 5-1.16
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride?
The IUPAC name of 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride (CID 87977778) is 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride.
What is the SMILES notation for 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride?
The canonical SMILES for 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride is CC(C)(C)Oc1ccccc1C(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride?
The InChIKey is QIRPXDHNSQSPIM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23O.2ClH.Ti/c1-17(2,3)19-16-13-9-8-12-15(16)18(4,5)14-10-6-7-11-14;;;/h6,8-10,12-13H,7H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride?
1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride has a molecular weight of 374.15 g/mol, XLogP of -1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-[(2-methylpropan-2-yl)oxy]benzene;titanium(3+);dichloride is sourced from PubChem (CID 87977778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).