2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]

C37H32Br2F6O2 — CID 59645463

IUPAC2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]
SMILESCCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1c-2cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C37H32Br2F6O2/c1-5-19(3)17-46-32-15-26-27-11-21(36(40,41)42)12-31(37(43,44)45)34(27)35(30(26)16-33(32)47-18-20(4)6-2)28-13-22(38)7-9-24(28)25-10-8-23(39)14-29(25)35/h7-16,19-20H,5-6,17-18H2,1-4H3
InChIKeyDRGAHWIGYNRLLZ-UHFFFAOYSA-N
MW782.46 g/mol
LogP12.44
Rot. Bonds8

About 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]

2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene] (PubChem CID 59645463) has the molecular formula C37H32Br2F6O2 and a molecular weight of 782.46 g/mol. Its IUPAC name is 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]
PubChem CID59645463
Molecular FormulaC37H32Br2F6O2
Molecular Weight782.46 g/mol
Exact Mass780.07
IUPAC Name2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]
SMILESCCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1c-2cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C37H32Br2F6O2/c1-5-19(3)17-46-32-15-26-27-11-21(36(40,41)42)12-31(37(43,44)45)34(27)35(30(26)16-33(32)47-18-20(4)6-2)28-13-22(38)7-9-24(28)25-10-8-23(39)14-29(25)35/h7-16,19-20H,5-6,17-18H2,1-4H3
InChIKeyDRGAHWIGYNRLLZ-UHFFFAOYSA-N
XLogP12.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.46
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]?
The IUPAC name of 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene] (CID 59645463) is 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene].
What is the SMILES notation for 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]?
The canonical SMILES for 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene] is CCC(C)COc1cc2c(cc1OCC(C)CC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1c-2cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]?
The InChIKey is DRGAHWIGYNRLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Br2F6O2/c1-5-19(3)17-46-32-15-26-27-11-21(36(40,41)42)12-31(37(43,44)45)34(27)35(30(26)16-33(32)47-18-20(4)6-2)28-13-22(38)7-9-24(28)25-10-8-23(39)14-29(25)35/h7-16,19-20H,5-6,17-18H2,1-4H3.
What are the key properties of 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]?
2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene] has a molecular weight of 782.46 g/mol, XLogP of 12.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 59645463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).