9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene

C39H44Br2O2 — CID 102469919

IUPAC9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene
SMILESCCC(CC)COc1ccc(C2(c3cc(C)ccc3C)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCC(CC)CC
InChIInChI=1S/C39H44Br2O2/c1-7-27(8-2)23-42-37-18-13-29(20-38(37)43-24-28(9-3)10-4)39(34-19-25(5)11-12-26(34)6)35-21-30(40)14-16-32(35)33-17-15-31(41)22-36(33)39/h11-22,27-28H,7-10,23-24H2,1-6H3
InChIKeyJVRQHEDZDKCFIX-UHFFFAOYSA-N
MW704.59 g/mol
LogP11.82
Rot. Bonds12

About 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene

9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene (PubChem CID 102469919) has the molecular formula C39H44Br2O2 and a molecular weight of 704.59 g/mol. Its IUPAC name is 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene.

Molecular Properties

Compound Name9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene
PubChem CID102469919
Molecular FormulaC39H44Br2O2
Molecular Weight704.59 g/mol
Exact Mass702.17
IUPAC Name9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene
SMILESCCC(CC)COc1ccc(C2(c3cc(C)ccc3C)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCC(CC)CC
InChIInChI=1S/C39H44Br2O2/c1-7-27(8-2)23-42-37-18-13-29(20-38(37)43-24-28(9-3)10-4)39(34-19-25(5)11-12-26(34)6)35-21-30(40)14-16-32(35)33-17-15-31(41)22-36(33)39/h11-22,27-28H,7-10,23-24H2,1-6H3
InChIKeyJVRQHEDZDKCFIX-UHFFFAOYSA-N
XLogP11.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.59
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene?
The IUPAC name of 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene (CID 102469919) is 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene.
What is the SMILES notation for 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene?
The canonical SMILES for 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene is CCC(CC)COc1ccc(C2(c3cc(C)ccc3C)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCC(CC)CC.
What is the InChIKey of 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene?
The InChIKey is JVRQHEDZDKCFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Br2O2/c1-7-27(8-2)23-42-37-18-13-29(20-38(37)43-24-28(9-3)10-4)39(34-19-25(5)11-12-26(34)6)35-21-30(40)14-16-32(35)33-17-15-31(41)22-36(33)39/h11-22,27-28H,7-10,23-24H2,1-6H3.
What are the key properties of 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene?
9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene has a molecular weight of 704.59 g/mol, XLogP of 11.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,4-bis(2-ethylbutoxy)phenyl]-2,7-dibromo-9-(2,5-dimethylphenyl)fluorene is sourced from PubChem (CID 102469919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).