2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene

C37H38Br4O2 — CID 102038547

IUPAC2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene
SMILESBrCCCCCCOc1ccc(C2(c3ccc(OCCCCCCBr)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C37H38Br4O2/c38-21-5-1-3-7-23-42-31-15-9-27(10-16-31)37(28-11-17-32(18-12-28)43-24-8-4-2-6-22-39)35-25-29(40)13-19-33(35)34-20-14-30(41)26-36(34)37/h9-20,25-26H,1-8,21-24H2
InChIKeyLFELFCGIHUYMAY-UHFFFAOYSA-N
MW834.32 g/mol
LogP12.24
Rot. Bonds16

About 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene

2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene (PubChem CID 102038547) has the molecular formula C37H38Br4O2 and a molecular weight of 834.32 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene
PubChem CID102038547
Molecular FormulaC37H38Br4O2
Molecular Weight834.32 g/mol
Exact Mass829.96
IUPAC Name2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene
SMILESBrCCCCCCOc1ccc(C2(c3ccc(OCCCCCCBr)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C37H38Br4O2/c38-21-5-1-3-7-23-42-31-15-9-27(10-16-31)37(28-11-17-32(18-12-28)43-24-8-4-2-6-22-39)35-25-29(40)13-19-33(35)34-20-14-30(41)26-36(34)37/h9-20,25-26H,1-8,21-24H2
InChIKeyLFELFCGIHUYMAY-UHFFFAOYSA-N
XLogP12.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.32
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2'-Bromospiro[fluorene-9,9'-xanthene]
CID 90153653
4-Bromospiro[fluorene-9,9'-xanthene]
CID 90153673
2-Bromospiro[fluorene-9,9'-xanthene]
CID 11546047
6,6'-Dibromo-2,2'-bis(hexyloxy)-1,1'-binaphthalene
CID 15265576
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
2,7-Dibromo-4-(octyloxy)-9,9-diphenyl-fluorene
CID 102228343
2,7-Dibromo-9-(4-(octyloxy)phenyl)-fluorene
CID 129825439
2-Bromo-9-(4-butoxyphenyl)-9-fluorenol
CID 154574244
2-Bromo-9,9-bis(4-butoxyphenyl)-fluorene
CID 154574400

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene (CID 102038547) is 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene is BrCCCCCCOc1ccc(C2(c3ccc(OCCCCCCBr)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene?
The InChIKey is LFELFCGIHUYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Br4O2/c38-21-5-1-3-7-23-42-31-15-9-27(10-16-31)37(28-11-17-32(18-12-28)43-24-8-4-2-6-22-39)35-25-29(40)13-19-33(35)34-20-14-30(41)26-36(34)37/h9-20,25-26H,1-8,21-24H2.
What are the key properties of 2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene?
2,7-dibromo-9,9-bis[4-(6-bromohexoxy)phenyl]fluorene has a molecular weight of 834.32 g/mol, XLogP of 12.24, 16 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-(6-bromohexoxy)phenyl]fluorene is sourced from PubChem (CID 102038547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).