2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane

C57H30B3F15O3 — CID 102194539

IUPAC2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane
SMILESFc1c(F)c(F)c(C(B2OB(C(c3ccccc3)(c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)OB(C(c3ccccc3)(c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)O2)(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C57H30B3F15O3/c61-40-37(41(62)47(68)52(73)46(40)67)55(31-19-7-1-8-20-31,32-21-9-2-10-22-32)58-76-59(56(33-23-11-3-12-24-33,34-25-13-4-14-26-34)38-42(63)48(69)53(74)49(70)43(38)64)78-60(77-58)57(35-27-15-5-16-28-35,36-29-17-6-18-30-36)39-44(65)50(71)54(75)51(72)45(39)66/h1-30H
InChIKeyUNTFNRBCCJRDRN-UHFFFAOYSA-N
MW1080.27 g/mol
LogP14.32
Rot. Bonds12

About 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane

2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane (PubChem CID 102194539) has the molecular formula C57H30B3F15O3 and a molecular weight of 1080.27 g/mol. Its IUPAC name is 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane
PubChem CID102194539
Molecular FormulaC57H30B3F15O3
Molecular Weight1080.27 g/mol
Exact Mass1080.22
IUPAC Name2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane
SMILESFc1c(F)c(F)c(C(B2OB(C(c3ccccc3)(c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)OB(C(c3ccccc3)(c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)O2)(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C57H30B3F15O3/c61-40-37(41(62)47(68)52(73)46(40)67)55(31-19-7-1-8-20-31,32-21-9-2-10-22-32)58-76-59(56(33-23-11-3-12-24-33,34-25-13-4-14-26-34)38-42(63)48(69)53(74)49(70)43(38)64)78-60(77-58)57(35-27-15-5-16-28-35,36-29-17-6-18-30-36)39-44(65)50(71)54(75)51(72)45(39)66/h1-30H
InChIKeyUNTFNRBCCJRDRN-UHFFFAOYSA-N
XLogP14.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.27
LogP ≤ 514.32
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane (CID 102194539) is 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane is Fc1c(F)c(F)c(C(B2OB(C(c3ccccc3)(c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)OB(C(c3ccccc3)(c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)O2)(c2ccccc2)c2ccccc2)c(F)c1F.
What is the InChIKey of 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is UNTFNRBCCJRDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30B3F15O3/c61-40-37(41(62)47(68)52(73)46(40)67)55(31-19-7-1-8-20-31,32-21-9-2-10-22-32)58-76-59(56(33-23-11-3-12-24-33,34-25-13-4-14-26-34)38-42(63)48(69)53(74)49(70)43(38)64)78-60(77-58)57(35-27-15-5-16-28-35,36-29-17-6-18-30-36)39-44(65)50(71)54(75)51(72)45(39)66/h1-30H.
What are the key properties of 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane?
2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1080.27 g/mol, XLogP of 14.32, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 102194539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).