fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)

C52H46BFO8S2 — CID 88633476

IUPACfluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)[s+]c(-c3ccc(OC)cc3)c2)cc1.COc1ccc(-c2cc(-c3ccc(OC)cc3)[s+]c(-c3ccc(OC)cc3)c2)cc1.[O-]B([O-])F
InChIInChI=1S/2C26H23O3S.BFO2/c2*1-27-22-10-4-18(5-11-22)21-16-25(19-6-12-23(28-2)13-7-19)30-26(17-21)20-8-14-24(29-3)15-9-20;2-1(3)4/h2*4-17H,1-3H3;/q2*+1;-2
InChIKeyVSBLLOHMUKTYML-UHFFFAOYSA-N
MW892.88 g/mol
LogP11.77
Rot. Bonds12

About fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)

fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium) (PubChem CID 88633476) has the molecular formula C52H46BFO8S2 and a molecular weight of 892.88 g/mol. Its IUPAC name is fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium).

Molecular Properties

Compound Namefluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)
PubChem CID88633476
Molecular FormulaC52H46BFO8S2
Molecular Weight892.88 g/mol
Exact Mass892.27
IUPAC Namefluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)[s+]c(-c3ccc(OC)cc3)c2)cc1.COc1ccc(-c2cc(-c3ccc(OC)cc3)[s+]c(-c3ccc(OC)cc3)c2)cc1.[O-]B([O-])F
InChIInChI=1S/2C26H23O3S.BFO2/c2*1-27-22-10-4-18(5-11-22)21-16-25(19-6-12-23(28-2)13-7-19)30-26(17-21)20-8-14-24(29-3)15-9-20;2-1(3)4/h2*4-17H,1-3H3;/q2*+1;-2
InChIKeyVSBLLOHMUKTYML-UHFFFAOYSA-N
XLogP11.77
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.88
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane
CID 88603937
2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium
CID 159437746
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
octakis(bis(4-methoxyphenyl)iodanium);tetrakis(fluoro(dioxido)borane)
CID 173216110
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide
CID 45045071
2,4,6-tris(4-phenylphenyl)thiopyrylium
CID 177440907
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
CID 136884128
5-(4-methoxyphenyl)-1,2,3-trimethylbenzene
CID 132540116
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054

Frequently Asked Questions

What is the IUPAC name of fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)?
The IUPAC name of fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium) (CID 88633476) is fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium).
What is the SMILES notation for fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)?
The canonical SMILES for fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium) is COc1ccc(-c2cc(-c3ccc(OC)cc3)[s+]c(-c3ccc(OC)cc3)c2)cc1.COc1ccc(-c2cc(-c3ccc(OC)cc3)[s+]c(-c3ccc(OC)cc3)c2)cc1.[O-]B([O-])F.
What is the InChIKey of fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)?
The InChIKey is VSBLLOHMUKTYML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23O3S.BFO2/c2*1-27-22-10-4-18(5-11-22)21-16-25(19-6-12-23(28-2)13-7-19)30-26(17-21)20-8-14-24(29-3)15-9-20;2-1(3)4/h2*4-17H,1-3H3;/q2*+1;-2.
What are the key properties of fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium)?
fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium) has a molecular weight of 892.88 g/mol, XLogP of 11.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro(dioxido)borane;bis(2,4,6-tris(4-methoxyphenyl)thiopyrylium) is sourced from PubChem (CID 88633476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).