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

C37H40Br2O2 — CID 22381653

IUPAC2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene
SMILESCCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C37H40Br2O2/c1-3-5-7-9-23-40-31-17-11-27(12-18-31)37(28-13-19-32(20-14-28)41-24-10-8-6-4-2)35-25-29(38)15-21-33(35)34-22-16-30(39)26-36(34)37/h11-22,25-26H,3-10,23-24H2,1-2H3
InChIKeyWSNLVLNJKOLJKZ-UHFFFAOYSA-N
MW676.53 g/mol
LogP11.49
Rot. Bonds14

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

2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene (PubChem CID 22381653) has the molecular formula C37H40Br2O2 and a molecular weight of 676.53 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene
PubChem CID22381653
Molecular FormulaC37H40Br2O2
Molecular Weight676.53 g/mol
Exact Mass674.14
IUPAC Name2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene
SMILESCCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C37H40Br2O2/c1-3-5-7-9-23-40-31-17-11-27(12-18-31)37(28-13-19-32(20-14-28)41-24-10-8-6-4-2)35-25-29(38)15-21-33(35)34-22-16-30(39)26-36(34)37/h11-22,25-26H,3-10,23-24H2,1-2H3
InChIKeyWSNLVLNJKOLJKZ-UHFFFAOYSA-N
XLogP11.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.53
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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-hexoxyphenyl)fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene (CID 22381653) is 2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene is CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene?
The InChIKey is WSNLVLNJKOLJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Br2O2/c1-3-5-7-9-23-40-31-17-11-27(12-18-31)37(28-13-19-32(20-14-28)41-24-10-8-6-4-2)35-25-29(38)15-21-33(35)34-22-16-30(39)26-36(34)37/h11-22,25-26H,3-10,23-24H2,1-2H3.
What are the key properties of 2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene?
2,7-dibromo-9,9-bis(4-hexoxyphenyl)fluorene has a molecular weight of 676.53 g/mol, XLogP of 11.49, 14 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-hexoxyphenyl)fluorene is sourced from PubChem (CID 22381653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).