bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide

C30H36O2Ti — CID 161081169

IUPACbis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide
SMILESCCCC[c-]1cccc1.CCCC[c-]1cccc1.[O-]c1ccccc1.[O-]c1ccccc1.[Ti+4]
InChIInChI=1S/2C9H13.2C6H6O.Ti/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4-5,7-8H,2-3,6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2
InChIKeyUFXVTLLQIWJKHT-UHFFFAOYSA-L
MW476.48 g/mol
LogP7.01
Rot. Bonds6

About bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide

bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide (PubChem CID 161081169) has the molecular formula C30H36O2Ti and a molecular weight of 476.48 g/mol. Its IUPAC name is bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide.

Molecular Properties

Compound Namebis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide
PubChem CID161081169
Molecular FormulaC30H36O2Ti
Molecular Weight476.48 g/mol
Exact Mass476.22
IUPAC Namebis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide
SMILESCCCC[c-]1cccc1.CCCC[c-]1cccc1.[O-]c1ccccc1.[O-]c1ccccc1.[Ti+4]
InChIInChI=1S/2C9H13.2C6H6O.Ti/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4-5,7-8H,2-3,6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2
InChIKeyUFXVTLLQIWJKHT-UHFFFAOYSA-L
XLogP7.01
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride
CID 158815990
5-butylcyclopenta-1,3-diene;hafnium;1H-inden-1-ide
CID 154419995
cyclopentane;iron;5-tetradecylcyclopenta-1,3-diene
CID 175437566
5-butylcyclopenta-1,3-diene;butylcyclopentane;vanadium
CID 173190648
titanium(4+);tribromide;phenoxide
CID 174515680
triphenyl(tetradecyl)phosphanium phenoxide
CID 18356136
octyl(triphenyl)phosphanium phenoxide
CID 18355967
bis(5-propylcyclopenta-1,3-diene);titanium(2+)
CID 154426293
2-ethylhexylaluminum(2+) diphenoxide
CID 19766079
1,1'-biphenyl;3-cyclopenta-2,4-dien-1-yl-N,N-dimethylpropan-1-amine;manganese
CID 11986694
samarium(3+) triphenoxide
CID 23131979
dipotassium diphenoxide
CID 15819850

Frequently Asked Questions

What is the IUPAC name of bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?
The IUPAC name of bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide (CID 161081169) is bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide.
What is the SMILES notation for bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?
The canonical SMILES for bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide is CCCC[c-]1cccc1.CCCC[c-]1cccc1.[O-]c1ccccc1.[O-]c1ccccc1.[Ti+4].
What is the InChIKey of bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?
The InChIKey is UFXVTLLQIWJKHT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2C6H6O.Ti/c2*1-2-3-6-9-7-4-5-8-9;2*7-6-4-2-1-3-5-6;/h2*4-5,7-8H,2-3,6H2,1H3;2*1-5,7H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide?
bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide has a molecular weight of 476.48 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide is sourced from PubChem (CID 161081169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).