[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)

C84H59BF6O5P2 — CID 159506476

IUPAC[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C38H28OP.C8H3BF6O3/c2*39-37(38-35-23-13-12-16-30(35)25-31-24-28-14-10-11-15-29(28)26-36(31)38)27-40(32-17-4-1-5-18-32,33-19-6-2-7-20-33)34-21-8-3-9-22-34;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-26H,27H2;1-3H/q2*+1;-2
InChIKeyMABAQVUMMWXYNS-UHFFFAOYSA-N
MW1335.14 g/mol
LogP17.45
Rot. Bonds14

About [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium) (PubChem CID 159506476) has the molecular formula C84H59BF6O5P2 and a molecular weight of 1335.14 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium).

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)
PubChem CID159506476
Molecular FormulaC84H59BF6O5P2
Molecular Weight1335.14 g/mol
Exact Mass1334.38
IUPAC Name[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C38H28OP.C8H3BF6O3/c2*39-37(38-35-23-13-12-16-30(35)25-31-24-28-14-10-11-15-29(28)26-36(31)38)27-40(32-17-4-1-5-18-32,33-19-6-2-7-20-33)34-21-8-3-9-22-34;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-26H,27H2;1-3H/q2*+1;-2
InChIKeyMABAQVUMMWXYNS-UHFFFAOYSA-N
XLogP17.45
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.14
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
CID 157251041
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 157387289
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 158959550
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)
CID 159344094
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
CID 160713573
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734331
[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
CID 139734612
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758
2-[2-(anthracene-9-carbonyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742167
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)?
The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium) (CID 159506476) is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium).
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium) is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)?
The InChIKey is MABAQVUMMWXYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H28OP.C8H3BF6O3/c2*39-37(38-35-23-13-12-16-30(35)25-31-24-28-14-10-11-15-29(28)26-36(31)38)27-40(32-17-4-1-5-18-32,33-19-6-2-7-20-33)34-21-8-3-9-22-34;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-26H,27H2;1-3H/q2*+1;-2.
What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)?
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium) has a molecular weight of 1335.14 g/mol, XLogP of 17.45, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium) is sourced from PubChem (CID 159506476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).