butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)

C28H62O2P2Ti — CID 173289452

IUPACbutyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)
SMILESCC(C)[O-].CC(C)[O-].CCCCP.CCCCPC1CCCC(C(C)CC)(C(C)CC)C1.[Ti+2]
InChIInChI=1S/C18H37P.C4H11P.2C3H7O.Ti/c1-6-9-13-19-17-11-10-12-18(14-17,15(4)7-2)16(5)8-3;1-2-3-4-5;2*1-3(2)4;/h15-17,19H,6-14H2,1-5H3;2-5H2,1H3;2*3H,1-2H3;/q;;2*-1;+2
InChIKeyUUVRWFDWCFLCTJ-UHFFFAOYSA-N
MW540.62 g/mol
LogP7.66
Rot. Bonds10

About butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)

butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+) (PubChem CID 173289452) has the molecular formula C28H62O2P2Ti and a molecular weight of 540.62 g/mol. Its IUPAC name is butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+).

Molecular Properties

Compound Namebutyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)
PubChem CID173289452
Molecular FormulaC28H62O2P2Ti
Molecular Weight540.62 g/mol
Exact Mass540.37
IUPAC Namebutyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)
SMILESCC(C)[O-].CC(C)[O-].CCCCP.CCCCPC1CCCC(C(C)CC)(C(C)CC)C1.[Ti+2]
InChIInChI=1S/C18H37P.C4H11P.2C3H7O.Ti/c1-6-9-13-19-17-11-10-12-18(14-17,15(4)7-2)16(5)8-3;1-2-3-4-5;2*1-3(2)4;/h15-17,19H,6-14H2,1-5H3;2-5H2,1H3;2*3H,1-2H3;/q;;2*-1;+2
InChIKeyUUVRWFDWCFLCTJ-UHFFFAOYSA-N
XLogP7.66
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
CID 173290163
butyl-(3,3-dipropylcyclohexyl)phosphane
CID 173289478
[3,3-di(propan-2-yl)cyclohexyl]-methylphosphane;methylphosphane;bis(propan-2-olate);titanium(2+)
CID 173290139
butyl(cyclohexyl)phosphane
CID 69424025
[3,3-di(propan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
CID 173289448
3,3-di(butan-2-yl)-N-propan-2-ylcyclohexan-1-amine;bis(propan-2-olate);propan-2-ylazanide;titanium(3+)
CID 173290072
cyclopentyl(decyl)phosphane
CID 69425127
cyclobutyl(pentyl)phosphane;hydrochloride
CID 174737405
cyclopentyl(pentyl)phosphane;hydrochloride
CID 174737364
cyclooctyl(nonyl)phosphane
CID 69422737
cyclohexyl(dodecyl)phosphane
CID 69424863
cycloheptyl(hexyl)phosphane
CID 69424850

Frequently Asked Questions

What is the IUPAC name of butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)?
The IUPAC name of butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+) (CID 173289452) is butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+).
What is the SMILES notation for butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)?
The canonical SMILES for butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+) is CC(C)[O-].CC(C)[O-].CCCCP.CCCCPC1CCCC(C(C)CC)(C(C)CC)C1.[Ti+2].
What is the InChIKey of butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)?
The InChIKey is UUVRWFDWCFLCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37P.C4H11P.2C3H7O.Ti/c1-6-9-13-19-17-11-10-12-18(14-17,15(4)7-2)16(5)8-3;1-2-3-4-5;2*1-3(2)4;/h15-17,19H,6-14H2,1-5H3;2-5H2,1H3;2*3H,1-2H3;/q;;2*-1;+2.
What are the key properties of butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+)?
butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+) has a molecular weight of 540.62 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[3,3-di(butan-2-yl)cyclohexyl]phosphane;butylphosphane;bis(propan-2-olate);titanium(2+) is sourced from PubChem (CID 173289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).