2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene

C20H24BrO3P — CID 59412972

IUPAC2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene
SMILESCCOP(=O)(Cc1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2)OCC
InChIInChI=1S/C20H24BrO3P/c1-5-23-25(22,24-6-2)13-14-7-9-16-17-10-8-15(21)12-19(17)20(3,4)18(16)11-14/h7-12H,5-6,13H2,1-4H3
InChIKeyDOBJIZUCECXKQG-UHFFFAOYSA-N
MW423.29 g/mol
LogP6.52
Rot. Bonds6

About 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene

2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene (PubChem CID 59412972) has the molecular formula C20H24BrO3P and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene.

Molecular Properties

Compound Name2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene
PubChem CID59412972
Molecular FormulaC20H24BrO3P
Molecular Weight423.29 g/mol
Exact Mass422.06
IUPAC Name2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene
SMILESCCOP(=O)(Cc1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2)OCC
InChIInChI=1S/C20H24BrO3P/c1-5-23-25(22,24-6-2)13-14-7-9-16-17-10-8-15(21)12-19(17)20(3,4)18(16)11-14/h7-12H,5-6,13H2,1-4H3
InChIKeyDOBJIZUCECXKQG-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene?
The IUPAC name of 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene (CID 59412972) is 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene.
What is the SMILES notation for 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene?
The canonical SMILES for 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene is CCOP(=O)(Cc1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2)OCC.
What is the InChIKey of 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene?
The InChIKey is DOBJIZUCECXKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrO3P/c1-5-23-25(22,24-6-2)13-14-7-9-16-17-10-8-15(21)12-19(17)20(3,4)18(16)11-14/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene?
2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene has a molecular weight of 423.29 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(diethoxyphosphorylmethyl)-9,9-dimethylfluorene is sourced from PubChem (CID 59412972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).