1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride

C23H28Cl2Ti — CID 158169488

IUPAC1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride
SMILESCC(C)CC1[C-]=Cc2ccccc21.CC1[C-]=CC2=C1CCCC2.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C13H15.C10H13.2ClH.Ti/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)12;1-8-6-7-9-4-2-3-5-10(8)9;;;/h3-7,10,12H,9H2,1-2H3;7-8H,2-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOFNCOSMKIZURAI-UHFFFAOYSA-L
MW423.25 g/mol
LogP0.52
Rot. Bonds2

About 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride

1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride (PubChem CID 158169488) has the molecular formula C23H28Cl2Ti and a molecular weight of 423.25 g/mol. Its IUPAC name is 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride.

Molecular Properties

Compound Name1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride
PubChem CID158169488
Molecular FormulaC23H28Cl2Ti
Molecular Weight423.25 g/mol
Exact Mass422.10
IUPAC Name1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride
SMILESCC(C)CC1[C-]=Cc2ccccc21.CC1[C-]=CC2=C1CCCC2.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C13H15.C10H13.2ClH.Ti/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)12;1-8-6-7-9-4-2-3-5-10(8)9;;;/h3-7,10,12H,9H2,1-2H3;7-8H,2-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOFNCOSMKIZURAI-UHFFFAOYSA-L
XLogP0.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 50.52
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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Related Compounds

carbanide;cyclopenta-1,3-diene;hafnium;1-(2-methylpropyl)-1,2-dihydroinden-2-ide
CID 163362666
carbanide;5-methylcyclopenta-1,3-diene;1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+)
CID 151848047
1H-inden-1-ide;1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dibromide
CID 157369632
1-propyl-1,2-dihydroinden-2-ide;titanium(3+);dichloride
CID 174711446
hafnium;1-methyl-1,2-dihydroinden-2-ide;difluoride
CID 158792609
ethylidenezirconium(2+);bis(1-methyl-1,2-dihydroinden-2-ide)
CID 140556750
carbanide;1,2,4,5,6,7-hexahydroinden-2-id-1-ylmethylsilane;titanium(4+)
CID 173302708
dimethylsilylidenezirconium(2+);bis(1-ethyl-1,2-dihydroinden-2-ide);dichloride
CID 161008960
dibromotitanium;1-methyl-1,2-dihydroinden-2-ide
CID 174700744
lithium 1-butyl-1,2-dihydroinden-2-ide
CID 86706728
hafnium(4+);1-propan-2-yl-1,2-dihydroinden-2-ide;4,5,6,7-tetrahydro-1H-inden-1-ide;dibromide
CID 158526037
lithium 1-propan-2-yl-1,2-dihydroinden-2-ide
CID 140544977

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride?
The IUPAC name of 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride (CID 158169488) is 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride.
What is the SMILES notation for 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride?
The canonical SMILES for 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride is CC(C)CC1[C-]=Cc2ccccc21.CC1[C-]=CC2=C1CCCC2.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride?
The InChIKey is OFNCOSMKIZURAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15.C10H13.2ClH.Ti/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)12;1-8-6-7-9-4-2-3-5-10(8)9;;;/h3-7,10,12H,9H2,1-2H3;7-8H,2-5H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride?
1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride has a molecular weight of 423.25 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4,5,6,7-hexahydroinden-2-ide;1-(2-methylpropyl)-1,2-dihydroinden-2-ide;titanium(4+);dichloride is sourced from PubChem (CID 158169488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).