2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]

C23H26Br2O6 — CID 59881132

IUPAC2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]
SMILESBrc1ccc2c(c1)C1(OCCOCCOCCOCCOCCO1)c1cc(Br)ccc1-2
InChIInChI=1S/C23H26Br2O6/c24-17-1-3-19-20-4-2-18(25)16-22(20)23(21(19)15-17)30-13-11-28-9-7-26-5-6-27-8-10-29-12-14-31-23/h1-4,15-16H,5-14H2
InChIKeyJUIFBKBUUHRBMW-UHFFFAOYSA-N
MW558.26 g/mol
LogP4.51
Rot. Bonds

About 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]

2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene] (PubChem CID 59881132) has the molecular formula C23H26Br2O6 and a molecular weight of 558.26 g/mol. Its IUPAC name is 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene].

Molecular Properties

Compound Name2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]
PubChem CID59881132
Molecular FormulaC23H26Br2O6
Molecular Weight558.26 g/mol
Exact Mass556.01
IUPAC Name2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]
SMILESBrc1ccc2c(c1)C1(OCCOCCOCCOCCOCCO1)c1cc(Br)ccc1-2
InChIInChI=1S/C23H26Br2O6/c24-17-1-3-19-20-4-2-18(25)16-22(20)23(21(19)15-17)30-13-11-28-9-7-26-5-6-27-8-10-29-12-14-31-23/h1-4,15-16H,5-14H2
InChIKeyJUIFBKBUUHRBMW-UHFFFAOYSA-N
XLogP4.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]?
The IUPAC name of 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene] (CID 59881132) is 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene].
What is the SMILES notation for 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]?
The canonical SMILES for 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene] is Brc1ccc2c(c1)C1(OCCOCCOCCOCCOCCO1)c1cc(Br)ccc1-2.
What is the InChIKey of 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]?
The InChIKey is JUIFBKBUUHRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Br2O6/c24-17-1-3-19-20-4-2-18(25)16-22(20)23(21(19)15-17)30-13-11-28-9-7-26-5-6-27-8-10-29-12-14-31-23/h1-4,15-16H,5-14H2.
What are the key properties of 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene]?
2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene] has a molecular weight of 558.26 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromospiro[1,3,6,9,12,15-hexaoxacycloheptadecane-2,9'-fluorene] is sourced from PubChem (CID 59881132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).