bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride

C28H34Cl2O4Ti2 — CID 22555717

IUPACbis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride
SMILESCCOC1(OC2=[C-]CC=C2)CC=CC=C1C.CCOC1(OC2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+2].[Ti+2]
InChIInChI=1S/2C14H17O2.2ClH.2Ti/c2*1-3-15-14(11-7-6-8-12(14)2)16-13-9-4-5-10-13;;;;/h2*4,6-9H,3,5,11H2,1-2H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyQIDHAURUGNGADT-UHFFFAOYSA-L
MW601.22 g/mol
LogP0.58
Rot. Bonds8

About bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride

bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride (PubChem CID 22555717) has the molecular formula C28H34Cl2O4Ti2 and a molecular weight of 601.22 g/mol. Its IUPAC name is bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride.

Molecular Properties

Compound Namebis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride
PubChem CID22555717
Molecular FormulaC28H34Cl2O4Ti2
Molecular Weight601.22 g/mol
Exact Mass600.08
IUPAC Namebis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride
SMILESCCOC1(OC2=[C-]CC=C2)CC=CC=C1C.CCOC1(OC2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+2].[Ti+2]
InChIInChI=1S/2C14H17O2.2ClH.2Ti/c2*1-3-15-14(11-7-6-8-12(14)2)16-13-9-4-5-10-13;;;;/h2*4,6-9H,3,5,11H2,1-2H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyQIDHAURUGNGADT-UHFFFAOYSA-L
XLogP0.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride?
The IUPAC name of bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride (CID 22555717) is bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride.
What is the SMILES notation for bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride?
The canonical SMILES for bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride is CCOC1(OC2=[C-]CC=C2)CC=CC=C1C.CCOC1(OC2=[C-]CC=C2)CC=CC=C1C.[Cl-].[Cl-].[Ti+2].[Ti+2].
What is the InChIKey of bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride?
The InChIKey is QIDHAURUGNGADT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17O2.2ClH.2Ti/c2*1-3-15-14(11-7-6-8-12(14)2)16-13-9-4-5-10-13;;;;/h2*4,6-9H,3,5,11H2,1-2H3;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride?
bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride has a molecular weight of 601.22 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-cyclopenta-1,4-dien-1-yloxy-6-ethoxy-1-methylcyclohexa-1,3-diene);bis(titanium(2+));dichloride is sourced from PubChem (CID 22555717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).