2,7-dibromo-9,9-dioctylfluorene

C29H40Br2 — CID 5215321

IUPAC2,7-dibromo-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H40Br2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyCYKLQIOPIMZZBZ-UHFFFAOYSA-N
MW548.45 g/mol
LogP10.98
Rot. Bonds14

About 2,7-dibromo-9,9-dioctylfluorene

2,7-dibromo-9,9-dioctylfluorene (PubChem CID 5215321) has the molecular formula C29H40Br2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 2,7-dibromo-9,9-dioctylfluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-dioctylfluorene
PubChem CID5215321
Molecular FormulaC29H40Br2
Molecular Weight548.45 g/mol
Exact Mass546.15
IUPAC Name2,7-dibromo-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H40Br2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyCYKLQIOPIMZZBZ-UHFFFAOYSA-N
XLogP10.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 510.98
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-dioctylfluorene?
The IUPAC name of 2,7-dibromo-9,9-dioctylfluorene (CID 5215321) is 2,7-dibromo-9,9-dioctylfluorene.
What is the SMILES notation for 2,7-dibromo-9,9-dioctylfluorene?
The canonical SMILES for 2,7-dibromo-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-9,9-dioctylfluorene?
The InChIKey is CYKLQIOPIMZZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Br2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 2,7-dibromo-9,9-dioctylfluorene?
2,7-dibromo-9,9-dioctylfluorene has a molecular weight of 548.45 g/mol, XLogP of 10.98, 14 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-dioctylfluorene is sourced from PubChem (CID 5215321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).