3-bromo-9,9-dioctylfluorene

C29H41Br — CID 139567905

IUPAC3-bromo-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc(Br)ccc21
InChIInChI=1S/C29H41Br/c1-3-5-7-9-11-15-21-29(22-16-12-10-8-6-4-2)27-18-14-13-17-25(27)26-23-24(30)19-20-28(26)29/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3
InChIKeyIRTNYRSHPBSPEI-UHFFFAOYSA-N
MW469.55 g/mol
LogP10.22
Rot. Bonds14

About 3-bromo-9,9-dioctylfluorene

3-bromo-9,9-dioctylfluorene (PubChem CID 139567905) has the molecular formula C29H41Br and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-bromo-9,9-dioctylfluorene.

Molecular Properties

Compound Name3-bromo-9,9-dioctylfluorene
PubChem CID139567905
Molecular FormulaC29H41Br
Molecular Weight469.55 g/mol
Exact Mass468.24
IUPAC Name3-bromo-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc(Br)ccc21
InChIInChI=1S/C29H41Br/c1-3-5-7-9-11-15-21-29(22-16-12-10-8-6-4-2)27-18-14-13-17-25(27)26-23-24(30)19-20-28(26)29/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3
InChIKeyIRTNYRSHPBSPEI-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 510.22
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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Related Compounds

2-bromo-9,9-dihexylfluorene
CID 18674600
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene
CID 66603450
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
2-bromo-9-hexyl-9-methylfluorene
CID 141395535
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
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
5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9,9-dioctylfluorene?
The IUPAC name of 3-bromo-9,9-dioctylfluorene (CID 139567905) is 3-bromo-9,9-dioctylfluorene.
What is the SMILES notation for 3-bromo-9,9-dioctylfluorene?
The canonical SMILES for 3-bromo-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc(Br)ccc21.
What is the InChIKey of 3-bromo-9,9-dioctylfluorene?
The InChIKey is IRTNYRSHPBSPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41Br/c1-3-5-7-9-11-15-21-29(22-16-12-10-8-6-4-2)27-18-14-13-17-25(27)26-23-24(30)19-20-28(26)29/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of 3-bromo-9,9-dioctylfluorene?
3-bromo-9,9-dioctylfluorene has a molecular weight of 469.55 g/mol, XLogP of 10.22, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9,9-dioctylfluorene is sourced from PubChem (CID 139567905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).