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

C26H58O2P2Ti — CID 173290163

IUPAC[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
SMILESCC(C)P.CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(PC(C)C)C1.[Ti+2]
InChIInChI=1S/C17H35P.2C3H7O.C3H9P.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;2*3H,1-2H3;3H,4H2,1-2H3;/q;2*-1;;+2
InChIKeyNOEYZSLWSABWRN-UHFFFAOYSA-N
MW512.56 g/mol
LogP6.87
Rot. Bonds6

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

[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) (PubChem CID 173290163) has the molecular formula C26H58O2P2Ti and a molecular weight of 512.56 g/mol. Its IUPAC name is [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+).

Molecular Properties

Compound Name[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
PubChem CID173290163
Molecular FormulaC26H58O2P2Ti
Molecular Weight512.56 g/mol
Exact Mass512.34
IUPAC Name[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
SMILESCC(C)P.CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(PC(C)C)C1.[Ti+2]
InChIInChI=1S/C17H35P.2C3H7O.C3H9P.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;2*3H,1-2H3;3H,4H2,1-2H3;/q;2*-1;;+2
InChIKeyNOEYZSLWSABWRN-UHFFFAOYSA-N
XLogP6.87
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?
The IUPAC name of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) (CID 173290163) is [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+).
What is the SMILES notation for [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?
The canonical SMILES for [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) is CC(C)P.CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(PC(C)C)C1.[Ti+2].
What is the InChIKey of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?
The InChIKey is NOEYZSLWSABWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35P.2C3H7O.C3H9P.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;2*3H,1-2H3;3H,4H2,1-2H3;/q;2*-1;;+2.
What are the key properties of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?
[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) has a molecular weight of 512.56 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) is sourced from PubChem (CID 173290163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).