2,7-dibromo-9,9-didodecylfluorene

C37H56Br2 — CID 5140914

IUPAC2,7-dibromo-9,9-didodecylfluorene
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C37H56Br2/c1-3-5-7-9-11-13-15-17-19-21-27-37(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(38)23-25-33(35)34-26-24-32(39)30-36(34)37/h23-26,29-30H,3-22,27-28H2,1-2H3
InChIKeyKFOUJVGPGBSIFB-UHFFFAOYSA-N
MW660.66 g/mol
LogP14.10
Rot. Bonds22

About 2,7-dibromo-9,9-didodecylfluorene

2,7-dibromo-9,9-didodecylfluorene (PubChem CID 5140914) has the molecular formula C37H56Br2 and a molecular weight of 660.66 g/mol. Its IUPAC name is 2,7-dibromo-9,9-didodecylfluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-didodecylfluorene
PubChem CID5140914
Molecular FormulaC37H56Br2
Molecular Weight660.66 g/mol
Exact Mass658.27
IUPAC Name2,7-dibromo-9,9-didodecylfluorene
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C37H56Br2/c1-3-5-7-9-11-13-15-17-19-21-27-37(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(38)23-25-33(35)34-26-24-32(39)30-36(34)37/h23-26,29-30H,3-22,27-28H2,1-2H3
InChIKeyKFOUJVGPGBSIFB-UHFFFAOYSA-N
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-didodecylfluorene?
The IUPAC name of 2,7-dibromo-9,9-didodecylfluorene (CID 5140914) is 2,7-dibromo-9,9-didodecylfluorene.
What is the SMILES notation for 2,7-dibromo-9,9-didodecylfluorene?
The canonical SMILES for 2,7-dibromo-9,9-didodecylfluorene is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-9,9-didodecylfluorene?
The InChIKey is KFOUJVGPGBSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56Br2/c1-3-5-7-9-11-13-15-17-19-21-27-37(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(38)23-25-33(35)34-26-24-32(39)30-36(34)37/h23-26,29-30H,3-22,27-28H2,1-2H3.
What are the key properties of 2,7-dibromo-9,9-didodecylfluorene?
2,7-dibromo-9,9-didodecylfluorene has a molecular weight of 660.66 g/mol, XLogP of 14.10, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-didodecylfluorene is sourced from PubChem (CID 5140914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).