3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane

C13H28P2+2 — CID 88848836

IUPAC3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane
SMILESC[P+]1(C)CCC2CC[P+](C)(C)CC(C2)C1
InChIInChI=1S/C13H28P2/c1-14(2)7-5-12-6-8-15(3,4)11-13(9-12)10-14/h12-13H,5-11H2,1-4H3/q+2
InChIKeyNEXBKOVNVVKDPO-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.97
Rot. Bonds

About 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane

3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane (PubChem CID 88848836) has the molecular formula C13H28P2+2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane.

Molecular Properties

Compound Name3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane
PubChem CID88848836
Molecular FormulaC13H28P2+2
Molecular Weight246.31 g/mol
Exact Mass246.17
IUPAC Name3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane
SMILESC[P+]1(C)CCC2CC[P+](C)(C)CC(C2)C1
InChIInChI=1S/C13H28P2/c1-14(2)7-5-12-6-8-15(3,4)11-13(9-12)10-14/h12-13H,5-11H2,1-4H3/q+2
InChIKeyNEXBKOVNVVKDPO-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane?
The IUPAC name of 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane (CID 88848836) is 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane.
What is the SMILES notation for 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane?
The canonical SMILES for 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane is C[P+]1(C)CCC2CC[P+](C)(C)CC(C2)C1.
What is the InChIKey of 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane?
The InChIKey is NEXBKOVNVVKDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28P2/c1-14(2)7-5-12-6-8-15(3,4)11-13(9-12)10-14/h12-13H,5-11H2,1-4H3/q+2.
What are the key properties of 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane?
3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane has a molecular weight of 246.31 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9,9-tetramethyl-3,9-diphosphoniabicyclo[4.4.1]undecane is sourced from PubChem (CID 88848836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).