cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)

C12H14Ti — CID 150696595

IUPACcyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)
SMILES[C-]1=CC=CC=CC1.[H]/[C-]=C\C=CC.[Ti+2]
InChIInChI=1S/C7H7.C5H7.Ti/c1-2-4-6-7-5-3-1;1-3-5-4-2;/h1-5H,6H2;1,3-5H,2H3;/q2*-1;+2
InChIKeyJKZABMPCRRBGHB-UHFFFAOYSA-N
MW206.11 g/mol
LogP3.41
Rot. Bonds1

About cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)

cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+) (PubChem CID 150696595) has the molecular formula C12H14Ti and a molecular weight of 206.11 g/mol. Its IUPAC name is cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+).

Molecular Properties

Compound Namecyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)
PubChem CID150696595
Molecular FormulaC12H14Ti
Molecular Weight206.11 g/mol
Exact Mass206.06
IUPAC Namecyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)
SMILES[C-]1=CC=CC=CC1.[H]/[C-]=C\C=CC.[Ti+2]
InChIInChI=1S/C7H7.C5H7.Ti/c1-2-4-6-7-5-3-1;1-3-5-4-2;/h1-5H,6H2;1,3-5H,2H3;/q2*-1;+2
InChIKeyJKZABMPCRRBGHB-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cobalt(2+);cyclopenta-1,3-diene;hexa-1,3-diene
CID 140531419
cobalt(2+);cycloocta-1,3-diene;penta-1,3-diene
CID 151800082
cyclopenta-1,3-diene;2-methylpenta-1,3-diene;titanium(2+)
CID 173337087
penta-1,3-diene;titanium
CID 152746419
penta-1,3-diene;ytterbium
CID 154342036
iridium(3+);penta-1,3-diene
CID 172785621
bis(penta-1,3-diene);zirconium(2+);dihydrochloride
CID 173003583
carbanide;penta-1,3-diene;zirconium(4+)
CID 140974875
carbanide;penta-1,3-diene;platinum(4+)
CID 141374787
bis(cyclopenta-1,3-diene);methanol;titanium(2+)
CID 23439273
bis(cyclopenta-1,3-diene);titanium(2+);hydrochloride
CID 20516591
bis(cyclopenta-1,3-diene);hafnium;hydrochloride
CID 87593145

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)?
The IUPAC name of cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+) (CID 150696595) is cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+).
What is the SMILES notation for cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)?
The canonical SMILES for cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+) is [C-]1=CC=CC=CC1.[H]/[C-]=C\C=CC.[Ti+2].
What is the InChIKey of cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)?
The InChIKey is JKZABMPCRRBGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7.C5H7.Ti/c1-2-4-6-7-5-3-1;1-3-5-4-2;/h1-5H,6H2;1,3-5H,2H3;/q2*-1;+2.
What are the key properties of cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+)?
cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+) has a molecular weight of 206.11 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-triene;penta-1,3-diene;titanium(2+) is sourced from PubChem (CID 150696595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).