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

C53H46Br2F10O4 — CID 58274124

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

2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene (PubChem CID 58274124) has the molecular formula C53H46Br2F10O4 and a molecular weight of 1096.73 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene.

Molecular Properties

• Compound Name: 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene
• PubChem CID: 58274124
• Molecular Formula: C53H46Br2F10O4
• Molecular Weight: 1096.73 g/mol
• Exact Mass: 1094.16
• IUPAC Name: 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene
• SMILES: Fc1c(F)c(F)c(OCCCCCCCCOc2ccc(C3(c4ccc(OCCCCCCCCOc5c(F)c(F)c(F)c(F)c5F)cc4)c4cc(Br)ccc4-c4ccc(Br)cc43)cc2)c(F)c1F
• InChI: InChI=1S/C53H46Br2F10O4/c54-33-17-23-37-38-24-18-34(55)30-40(38)53(39(37)29-33,31-13-19-35(20-14-31)66-25-9-5-1-3-7-11-27-68-51-47(62)43(58)41(56)44(59)48(51)63)32-15-21-36(22-16-32)67-26-10-6-2-4-8-12-28-69-52-49(64)45(60)42(57)46(61)50(52)65/h13-24,29-30H,1-12,25-28H2
• InChIKey: MLWGYSGRCRNVAD-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.73
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene?

The IUPAC name of 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene (CID 58274124) is 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene.

What is the SMILES notation for 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene?

The canonical SMILES for 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene is Fc1c(F)c(F)c(OCCCCCCCCOc2ccc(C3(c4ccc(OCCCCCCCCOc5c(F)c(F)c(F)c(F)c5F)cc4)c4cc(Br)ccc4-c4ccc(Br)cc43)cc2)c(F)c1F.

What is the InChIKey of 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene?

The InChIKey is MLWGYSGRCRNVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46Br2F10O4/c54-33-17-23-37-38-24-18-34(55)30-40(38)53(39(37)29-33,31-13-19-35(20-14-31)66-25-9-5-1-3-7-11-27-68-51-47(62)43(58)41(56)44(59)48(51)63)32-15-21-36(22-16-32)67-26-10-6-2-4-8-12-28-69-52-49(64)45(60)42(57)46(61)50(52)65/h13-24,29-30H,1-12,25-28H2.

What are the key properties of 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene?

2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene has a molecular weight of 1096.73 g/mol, XLogP of 16.56, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene is sourced from PubChem (CID 58274124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).