tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate

C90H24BF45O3 — CID 87635921

IUPACtris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate
SMILESFc1c(F)c(F)c(C2=C(c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C=CC2OB(OC2C=CC(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C(c3c(F)c(F)c(F)c(F)c3F)=C2c2c(F)c(F)c(F)c(F)c2F)OC2C=CC(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C(c3c(F)c(F)c(F)c(F)c3F)=C2c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C90H24BF45O3/c92-43-31(44(93)62(111)79(128)61(43)110)28-25(16-19-88(22-10-4-1-5-11-22,40-55(104)73(122)85(134)74(123)56(40)105)37(28)34-49(98)67(116)82(131)68(117)50(34)99)137-91(138-26-17-20-89(23-12-6-2-7-13-23,41-57(106)75(124)86(135)76(125)58(41)107)38(35-51(100)69(118)83(132)70(119)52(35)101)29(26)32-45(94)63(112)80(129)64(113)46(32)95)139-27-18-21-90(24-14-8-3-9-15-24,42-59(108)77(126)87(136)78(127)60(42)109)39(36-53(102)71(120)84(133)72(121)54(36)103)30(27)33-47(96)65(114)81(130)66(115)48(33)97/h1-21,25-27H
InChIKeyIKQDDXHCHHGFNB-UHFFFAOYSA-N
MW2018.90 g/mol
LogP26.89
Rot. Bonds18

About tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate

tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate (PubChem CID 87635921) has the molecular formula C90H24BF45O3 and a molecular weight of 2018.90 g/mol. Its IUPAC name is tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate.

Molecular Properties

Compound Nametris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate
PubChem CID87635921
Molecular FormulaC90H24BF45O3
Molecular Weight2018.90 g/mol
Exact Mass2018.11
IUPAC Nametris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate
SMILESFc1c(F)c(F)c(C2=C(c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C=CC2OB(OC2C=CC(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C(c3c(F)c(F)c(F)c(F)c3F)=C2c2c(F)c(F)c(F)c(F)c2F)OC2C=CC(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C(c3c(F)c(F)c(F)c(F)c3F)=C2c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C90H24BF45O3/c92-43-31(44(93)62(111)79(128)61(43)110)28-25(16-19-88(22-10-4-1-5-11-22,40-55(104)73(122)85(134)74(123)56(40)105)37(28)34-49(98)67(116)82(131)68(117)50(34)99)137-91(138-26-17-20-89(23-12-6-2-7-13-23,41-57(106)75(124)86(135)76(125)58(41)107)38(35-51(100)69(118)83(132)70(119)52(35)101)29(26)32-45(94)63(112)80(129)64(113)46(32)95)139-27-18-21-90(24-14-8-3-9-15-24,42-59(108)77(126)87(136)78(127)60(42)109)39(36-53(102)71(120)84(133)72(121)54(36)103)30(27)33-47(96)65(114)81(130)66(115)48(33)97/h1-21,25-27H
InChIKeyIKQDDXHCHHGFNB-UHFFFAOYSA-N
XLogP26.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002018.90
LogP ≤ 526.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate?
The IUPAC name of tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate (CID 87635921) is tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate.
What is the SMILES notation for tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate?
The canonical SMILES for tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate is Fc1c(F)c(F)c(C2=C(c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C=CC2OB(OC2C=CC(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C(c3c(F)c(F)c(F)c(F)c3F)=C2c2c(F)c(F)c(F)c(F)c2F)OC2C=CC(c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)C(c3c(F)c(F)c(F)c(F)c3F)=C2c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate?
The InChIKey is IKQDDXHCHHGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H24BF45O3/c92-43-31(44(93)62(111)79(128)61(43)110)28-25(16-19-88(22-10-4-1-5-11-22,40-55(104)73(122)85(134)74(123)56(40)105)37(28)34-49(98)67(116)82(131)68(117)50(34)99)137-91(138-26-17-20-89(23-12-6-2-7-13-23,41-57(106)75(124)86(135)76(125)58(41)107)38(35-51(100)69(118)83(132)70(119)52(35)101)29(26)32-45(94)63(112)80(129)64(113)46(32)95)139-27-18-21-90(24-14-8-3-9-15-24,42-59(108)77(126)87(136)78(127)60(42)109)39(36-53(102)71(120)84(133)72(121)54(36)103)30(27)33-47(96)65(114)81(130)66(115)48(33)97/h1-21,25-27H.
What are the key properties of tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate?
tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate has a molecular weight of 2018.90 g/mol, XLogP of 26.89, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate is sourced from PubChem (CID 87635921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).