2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene

C41H48Br2O2 — CID 58918170

IUPAC2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C41H48Br2O2/c1-3-5-7-9-11-13-27-44-35-21-15-31(16-22-35)41(32-17-23-36(24-18-32)45-28-14-12-10-8-6-4-2)39-29-33(42)19-25-37(39)38-26-20-34(43)30-40(38)41/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyDWRFFSUOCZQEOZ-UHFFFAOYSA-N
MW732.64 g/mol
LogP13.05
Rot. Bonds18

About 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene

2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene (PubChem CID 58918170) has the molecular formula C41H48Br2O2 and a molecular weight of 732.64 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene
PubChem CID58918170
Molecular FormulaC41H48Br2O2
Molecular Weight732.64 g/mol
Exact Mass730.20
IUPAC Name2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C41H48Br2O2/c1-3-5-7-9-11-13-27-44-35-21-15-31(16-22-35)41(32-17-23-36(24-18-32)45-28-14-12-10-8-6-4-2)39-29-33(42)19-25-37(39)38-26-20-34(43)30-40(38)41/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyDWRFFSUOCZQEOZ-UHFFFAOYSA-N
XLogP13.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.64
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene 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

2'-Bromospiro[fluorene-9,9'-xanthene]
CID 90153653
4-Bromospiro[fluorene-9,9'-xanthene]
CID 90153673
9,9-Bis[4-(2-bromotetrafluoroethoxy)phenyl]fluorene
CID 18956469
5-Bromo-1-(fluoromethyl)-3-methyl-2-(4-phenylmethoxyphenyl)benzene
CID 177853273
2-Bromospiro[fluorene-9,9'-xanthene]
CID 11546047
6-Bromo-1-(6-bromo-2-ethoxynaphthalen-1-yl)-2-ethoxynaphthalene
CID 12118283
6,6'-Dibromo-2,2'-bis(hexyloxy)-1,1'-binaphthalene
CID 15265576
9,9-Bis{4-[(prop-2-yn-1-yl)oxy]phenyl}-9H-fluorene
CID 23528410
2,7-Dibromo-9,9-bis(4-sulfonylbutoxyphenyl)fluorene
CID 25270921
9,9-Bis[4-(3,7-dimethyloctoxy)phenyl]fluorene
CID 85984571
2,7-Dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]
CID 101383164
2,6-Dibromo-4,4-bis(4-((2-ethylhexyl)oxy)phenyl)-4h-cyclopenta[def]phenanthrene
CID 102028757

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene (CID 58918170) is 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene is CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene?
The InChIKey is DWRFFSUOCZQEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48Br2O2/c1-3-5-7-9-11-13-27-44-35-21-15-31(16-22-35)41(32-17-23-36(24-18-32)45-28-14-12-10-8-6-4-2)39-29-33(42)19-25-37(39)38-26-20-34(43)30-40(38)41/h15-26,29-30H,3-14,27-28H2,1-2H3.
What are the key properties of 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene?
2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene has a molecular weight of 732.64 g/mol, XLogP of 13.05, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-bis(4-octoxyphenyl)fluorene is sourced from PubChem (CID 58918170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).