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

C50H42BFO6S2 — CID 88603937

IUPACbis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane
SMILESCOc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[s+]2)cc1.COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[s+]2)cc1.[O-]B([O-])F
InChIInChI=1S/2C25H21O2S.BFO2/c2*1-26-22-12-8-19(9-13-22)24-16-21(18-6-4-3-5-7-18)17-25(28-24)20-10-14-23(27-2)15-11-20;2-1(3)4/h2*3-17H,1-2H3;/q2*+1;-2
InChIKeyLNKPDCMUOJJSFQ-UHFFFAOYSA-N
MW832.82 g/mol
LogP11.76
Rot. Bonds10

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

bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane (PubChem CID 88603937) has the molecular formula C50H42BFO6S2 and a molecular weight of 832.82 g/mol. Its IUPAC name is bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane.

Molecular Properties

Compound Namebis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane
PubChem CID88603937
Molecular FormulaC50H42BFO6S2
Molecular Weight832.82 g/mol
Exact Mass832.25
IUPAC Namebis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane
SMILESCOc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[s+]2)cc1.COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[s+]2)cc1.[O-]B([O-])F
InChIInChI=1S/2C25H21O2S.BFO2/c2*1-26-22-12-8-19(9-13-22)24-16-21(18-6-4-3-5-7-18)17-25(28-24)20-10-14-23(27-2)15-11-20;2-1(3)4/h2*3-17H,1-2H3;/q2*+1;-2
InChIKeyLNKPDCMUOJJSFQ-UHFFFAOYSA-N
XLogP11.76
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.82
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane?
The IUPAC name of bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane (CID 88603937) is bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane.
What is the SMILES notation for bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane?
The canonical SMILES for bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane is COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[s+]2)cc1.COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[s+]2)cc1.[O-]B([O-])F.
What is the InChIKey of bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane?
The InChIKey is LNKPDCMUOJJSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21O2S.BFO2/c2*1-26-22-12-8-19(9-13-22)24-16-21(18-6-4-3-5-7-18)17-25(28-24)20-10-14-23(27-2)15-11-20;2-1(3)4/h2*3-17H,1-2H3;/q2*+1;-2.
What are the key properties of bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane?
bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane has a molecular weight of 832.82 g/mol, XLogP of 11.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane is sourced from PubChem (CID 88603937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).