2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene

C29H42Br2 — CID 172546280

IUPAC2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2C2C=CC(Br)=CC21
InChIInChI=1S/C29H42Br2/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/h15-18,21-22,25,27H,3-14,19-20H2,1-2H3
InChIKeyIRQGWCUKLIXBBN-UHFFFAOYSA-N
MW550.46 g/mol
LogP10.75
Rot. Bonds14

About 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene

2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene (PubChem CID 172546280) has the molecular formula C29H42Br2 and a molecular weight of 550.46 g/mol. Its IUPAC name is 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene
PubChem CID172546280
Molecular FormulaC29H42Br2
Molecular Weight550.46 g/mol
Exact Mass548.17
IUPAC Name2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2C2C=CC(Br)=CC21
InChIInChI=1S/C29H42Br2/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/h15-18,21-22,25,27H,3-14,19-20H2,1-2H3
InChIKeyIRQGWCUKLIXBBN-UHFFFAOYSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-tert-butyl-2-(7-tert-butyl-9-methyl-9-octylfluoren-2-yl)-9-[3-(dimethylamino)propyl]-4a,9a-dihydrofluoren-9-yl]-N,N-dimethylpropan-1-amine
CID 167054258
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
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
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
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
N-(9,9-dioctyl-4b,8a-dihydrofluoren-2-yl)-N-(4-iodophenyl)-9,9-dioctylfluoren-2-amine
CID 89206978
2-bromo-9-hexyl-9-methylfluorene
CID 141395535

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene?
The IUPAC name of 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene (CID 172546280) is 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene.
What is the SMILES notation for 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene?
The canonical SMILES for 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2C2C=CC(Br)=CC21.
What is the InChIKey of 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene?
The InChIKey is IRQGWCUKLIXBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42Br2/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/h15-18,21-22,25,27H,3-14,19-20H2,1-2H3.
What are the key properties of 2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene?
2,7-dibromo-9,9-dioctyl-4a,9a-dihydrofluorene has a molecular weight of 550.46 g/mol, XLogP of 10.75, 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-dioctyl-4a,9a-dihydrofluorene is sourced from PubChem (CID 172546280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).