2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane

C21H42P2 — CID 171050849

IUPAC2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane
SMILESCC1(C)CCCCC(C)(C)P1CP1C(C)(C)CCCCC1(C)C
InChIInChI=1S/C21H42P2/c1-18(2)13-9-10-14-19(3,4)22(18)17-23-20(5,6)15-11-12-16-21(23,7)8/h9-17H2,1-8H3
InChIKeyVDOOILIESRGMSG-UHFFFAOYSA-N
MW356.52 g/mol
LogP8.17
Rot. Bonds2

About 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane

2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane (PubChem CID 171050849) has the molecular formula C21H42P2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane.

Molecular Properties

Compound Name2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane
PubChem CID171050849
Molecular FormulaC21H42P2
Molecular Weight356.52 g/mol
Exact Mass356.28
IUPAC Name2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane
SMILESCC1(C)CCCCC(C)(C)P1CP1C(C)(C)CCCCC1(C)C
InChIInChI=1S/C21H42P2/c1-18(2)13-9-10-14-19(3,4)22(18)17-23-20(5,6)15-11-12-16-21(23,7)8/h9-17H2,1-8H3
InChIKeyVDOOILIESRGMSG-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 58.17
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 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane?
The IUPAC name of 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane (CID 171050849) is 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane.
What is the SMILES notation for 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane?
The canonical SMILES for 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane is CC1(C)CCCCC(C)(C)P1CP1C(C)(C)CCCCC1(C)C.
What is the InChIKey of 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane?
The InChIKey is VDOOILIESRGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42P2/c1-18(2)13-9-10-14-19(3,4)22(18)17-23-20(5,6)15-11-12-16-21(23,7)8/h9-17H2,1-8H3.
What are the key properties of 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane?
2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane has a molecular weight of 356.52 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethyl-1-[(2,2,7,7-tetramethylphosphepan-1-yl)methyl]phosphepane is sourced from PubChem (CID 171050849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).