2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]

C36H33Br2F3O2 — CID 70948131

IUPAC2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]
SMILESCCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3ccc(C(F)(F)F)cc3-2)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C36H33Br2F3O2/c1-5-20(3)18-42-33-16-28-27-13-22(36(39,40)41)7-12-29(27)35(32(28)17-34(33)43-19-21(4)6-2)30-14-23(37)8-10-25(30)26-11-9-24(38)15-31(26)35/h7-17,20-21H,5-6,18-19H2,1-4H3
InChIKeyODWUGWBVTKUVMO-UHFFFAOYSA-N
MW714.46 g/mol
LogP11.42
Rot. Bonds8

About 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]

2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene] (PubChem CID 70948131) has the molecular formula C36H33Br2F3O2 and a molecular weight of 714.46 g/mol. Its IUPAC name is 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]
PubChem CID70948131
Molecular FormulaC36H33Br2F3O2
Molecular Weight714.46 g/mol
Exact Mass712.08
IUPAC Name2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]
SMILESCCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3ccc(C(F)(F)F)cc3-2)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C36H33Br2F3O2/c1-5-20(3)18-42-33-16-28-27-13-22(36(39,40)41)7-12-29(27)35(32(28)17-34(33)43-19-21(4)6-2)30-14-23(37)8-10-25(30)26-11-9-24(38)15-31(26)35/h7-17,20-21H,5-6,18-19H2,1-4H3
InChIKeyODWUGWBVTKUVMO-UHFFFAOYSA-N
XLogP11.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.46
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]?
The IUPAC name of 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene] (CID 70948131) is 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene].
What is the SMILES notation for 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]?
The canonical SMILES for 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene] is CCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3ccc(C(F)(F)F)cc3-2)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]?
The InChIKey is ODWUGWBVTKUVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Br2F3O2/c1-5-20(3)18-42-33-16-28-27-13-22(36(39,40)41)7-12-29(27)35(32(28)17-34(33)43-19-21(4)6-2)30-14-23(37)8-10-25(30)26-11-9-24(38)15-31(26)35/h7-17,20-21H,5-6,18-19H2,1-4H3.
What are the key properties of 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene]?
2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene] has a molecular weight of 714.46 g/mol, XLogP of 11.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-2,3-bis(2-methylbutoxy)-6-(trifluoromethyl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 70948131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).