2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene

C41H38Br2F10O2 — CID 58274120

IUPAC2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene
SMILESFc1c(F)c(F)c(OCCCCCCCCC2(CCCCCCCCOc3c(F)c(F)c(F)c(F)c3F)c3cc(Br)ccc3-c3ccc(Br)cc32)c(F)c1F
InChIInChI=1S/C41H38Br2F10O2/c42-23-13-15-25-26-16-14-24(43)22-28(26)41(27(25)21-23,17-9-5-1-3-7-11-19-54-39-35(50)31(46)29(44)32(47)36(39)51)18-10-6-2-4-8-12-20-55-40-37(52)33(48)30(45)34(49)38(40)53/h13-16,21-22H,1-12,17-20H2
InChIKeyFMIPJIULHGAQBK-UHFFFAOYSA-N
MW912.54 g/mol
LogP14.49
Rot. Bonds20

About 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene

2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene (PubChem CID 58274120) has the molecular formula C41H38Br2F10O2 and a molecular weight of 912.54 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene
PubChem CID58274120
Molecular FormulaC41H38Br2F10O2
Molecular Weight912.54 g/mol
Exact Mass910.11
IUPAC Name2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene
SMILESFc1c(F)c(F)c(OCCCCCCCCC2(CCCCCCCCOc3c(F)c(F)c(F)c(F)c3F)c3cc(Br)ccc3-c3ccc(Br)cc32)c(F)c1F
InChIInChI=1S/C41H38Br2F10O2/c42-23-13-15-25-26-16-14-24(43)22-28(26)41(27(25)21-23,17-9-5-1-3-7-11-19-54-39-35(50)31(46)29(44)32(47)36(39)51)18-10-6-2-4-8-12-20-55-40-37(52)33(48)30(45)34(49)38(40)53/h13-16,21-22H,1-12,17-20H2
InChIKeyFMIPJIULHGAQBK-UHFFFAOYSA-N
XLogP14.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.54
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

9,9-Bis[4-(2-bromotetrafluoroethoxy)phenyl]fluorene
CID 18956469
2-Bromospiro[fluorene-9,9'-xanthene]
CID 11546047
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-9,9-bis(4-butoxyphenyl)-fluorene
CID 154574400
2,7-Dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene
CID 58274124
2',7'-Dibromo-6,7-bis(2-methylbutoxy)-1,3-bis(trifluoromethyl)-9,9'-spirobi[fluorene]
CID 59645463
3,6-dibromo-9-(2,6-difluoro-4-methoxyphenyl)-9H-fluorene
CID 67889870
2-Bromo-7-fluorospiro[fluorene-9,9'-xanthene]
CID 145003062
2-Bromo-4-[3-[3-(3-bromo-4-fluorophenyl)-1-(4-fluoro-3-phenoxyphenyl)-3-methylbutan-2-yl]oxy-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutan-2-yl]-1-fluorobenzene
CID 152374696
2,7-Dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene
CID 156697534

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene (CID 58274120) is 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene is Fc1c(F)c(F)c(OCCCCCCCCC2(CCCCCCCCOc3c(F)c(F)c(F)c(F)c3F)c3cc(Br)ccc3-c3ccc(Br)cc32)c(F)c1F.
What is the InChIKey of 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene?
The InChIKey is FMIPJIULHGAQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Br2F10O2/c42-23-13-15-25-26-16-14-24(43)22-28(26)41(27(25)21-23,17-9-5-1-3-7-11-19-54-39-35(50)31(46)29(44)32(47)36(39)51)18-10-6-2-4-8-12-20-55-40-37(52)33(48)30(45)34(49)38(40)53/h13-16,21-22H,1-12,17-20H2.
What are the key properties of 2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene?
2,7-dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene has a molecular weight of 912.54 g/mol, XLogP of 14.49, 20 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[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene is sourced from PubChem (CID 58274120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).