bis(1-butylcyclopenta-1,3-diene);titanium(2+)

C18H26Ti — CID 159034563

IUPACbis(1-butylcyclopenta-1,3-diene);titanium(2+)
SMILESCCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Ti+2]
InChIInChI=1S/2C9H13.Ti/c2*1-2-3-6-9-7-4-5-8-9;/h2*4-5,7-8H,2-3,6H2,1H3;/q2*-1;+2
InChIKeyJVHMTQMSMRRDLB-UHFFFAOYSA-N
MW290.27 g/mol
LogP5.49
Rot. Bonds6

About bis(1-butylcyclopenta-1,3-diene);titanium(2+)

bis(1-butylcyclopenta-1,3-diene);titanium(2+) (PubChem CID 159034563) has the molecular formula C18H26Ti and a molecular weight of 290.27 g/mol. Its IUPAC name is bis(1-butylcyclopenta-1,3-diene);titanium(2+).

Molecular Properties

Compound Namebis(1-butylcyclopenta-1,3-diene);titanium(2+)
PubChem CID159034563
Molecular FormulaC18H26Ti
Molecular Weight290.27 g/mol
Exact Mass290.15
IUPAC Namebis(1-butylcyclopenta-1,3-diene);titanium(2+)
SMILESCCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Ti+2]
InChIInChI=1S/2C9H13.Ti/c2*1-2-3-6-9-7-4-5-8-9;/h2*4-5,7-8H,2-3,6H2,1H3;/q2*-1;+2
InChIKeyJVHMTQMSMRRDLB-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.27
LogP ≤ 55.49
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

1-butylcyclopenta-1,3-diene;hafnium;dichloride
CID 158111562
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)
CID 160781106
1-butylcyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;hafnium
CID 159836461
bis(1-ethylcyclopenta-1,3-diene);titanium(2+)
CID 172701358
CID 160643326
CID 160643326
bis(1-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene);titanium(2+)
CID 175026738
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)
CID 158425744
bis(3-cyclopenta-1,3-dien-1-ylpropyl(diphenyl)phosphane);iron(2+)
CID 159314946
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutanoyl chloride;iron(2+)
CID 175736486
cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylethanol;iron
CID 73169264
bis(cyclopenta-1,3-dien-1-ylmethyl(trimethyl)silane);hafnium
CID 175893047

Frequently Asked Questions

What is the IUPAC name of bis(1-butylcyclopenta-1,3-diene);titanium(2+)?
The IUPAC name of bis(1-butylcyclopenta-1,3-diene);titanium(2+) (CID 159034563) is bis(1-butylcyclopenta-1,3-diene);titanium(2+).
What is the SMILES notation for bis(1-butylcyclopenta-1,3-diene);titanium(2+)?
The canonical SMILES for bis(1-butylcyclopenta-1,3-diene);titanium(2+) is CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Ti+2].
What is the InChIKey of bis(1-butylcyclopenta-1,3-diene);titanium(2+)?
The InChIKey is JVHMTQMSMRRDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Ti/c2*1-2-3-6-9-7-4-5-8-9;/h2*4-5,7-8H,2-3,6H2,1H3;/q2*-1;+2.
What are the key properties of bis(1-butylcyclopenta-1,3-diene);titanium(2+)?
bis(1-butylcyclopenta-1,3-diene);titanium(2+) has a molecular weight of 290.27 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butylcyclopenta-1,3-diene);titanium(2+) is sourced from PubChem (CID 159034563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).