2,7-dibromo-9-iodo-9-octylfluorene

C21H23Br2I — CID 138531843

IUPAC2,7-dibromo-9-iodo-9-octylfluorene
SMILESCCCCCCCCC1(I)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C21H23Br2I/c1-2-3-4-5-6-7-12-21(24)19-13-15(22)8-10-17(19)18-11-9-16(23)14-20(18)21/h8-11,13-14H,2-7,12H2,1H3
InChIKeyIFOAGAUAHNFMIR-UHFFFAOYSA-N
MW562.13 g/mol
LogP8.62
Rot. Bonds7

About 2,7-dibromo-9-iodo-9-octylfluorene

2,7-dibromo-9-iodo-9-octylfluorene (PubChem CID 138531843) has the molecular formula C21H23Br2I and a molecular weight of 562.13 g/mol. Its IUPAC name is 2,7-dibromo-9-iodo-9-octylfluorene.

Molecular Properties

Compound Name2,7-dibromo-9-iodo-9-octylfluorene
PubChem CID138531843
Molecular FormulaC21H23Br2I
Molecular Weight562.13 g/mol
Exact Mass559.92
IUPAC Name2,7-dibromo-9-iodo-9-octylfluorene
SMILESCCCCCCCCC1(I)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C21H23Br2I/c1-2-3-4-5-6-7-12-21(24)19-13-15(22)8-10-17(19)18-11-9-16(23)14-20(18)21/h8-11,13-14H,2-7,12H2,1H3
InChIKeyIFOAGAUAHNFMIR-UHFFFAOYSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.13
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine
CID 142315300
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
CID 59561089
CID 59561089
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-9,9-dihexylfluorene
CID 18674600
3,8-dibromo-6,6-dioctylbenzo[c]chromene
CID 58827673
2-bromo-9-hexyl-9-methylfluorene
CID 141395535
6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 148782423

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9-iodo-9-octylfluorene?
The IUPAC name of 2,7-dibromo-9-iodo-9-octylfluorene (CID 138531843) is 2,7-dibromo-9-iodo-9-octylfluorene.
What is the SMILES notation for 2,7-dibromo-9-iodo-9-octylfluorene?
The canonical SMILES for 2,7-dibromo-9-iodo-9-octylfluorene is CCCCCCCCC1(I)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-9-iodo-9-octylfluorene?
The InChIKey is IFOAGAUAHNFMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2I/c1-2-3-4-5-6-7-12-21(24)19-13-15(22)8-10-17(19)18-11-9-16(23)14-20(18)21/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of 2,7-dibromo-9-iodo-9-octylfluorene?
2,7-dibromo-9-iodo-9-octylfluorene has a molecular weight of 562.13 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9-iodo-9-octylfluorene is sourced from PubChem (CID 138531843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).