tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)

C112H120B4F4N16O16S8 — CID 173182793

IUPACtetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)
SMILESC=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C14H14N2OS.4BFO2/c8*1-3-10-16-14(18-11(2)15-16)9-8-12-6-4-5-7-13(12)17;4*2-1(3)4/h8*3-9H,1,10H2,2H3;;;;/q;;;;;;;;4*-2/p+8
InChIKeyNLAABVGQLWWUAB-UHFFFAOYSA-V
MW2322.06 g/mol
LogP13.05
Rot. Bonds32

About tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)

tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol) (PubChem CID 173182793) has the molecular formula C112H120B4F4N16O16S8 and a molecular weight of 2322.06 g/mol. Its IUPAC name is tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol).

Molecular Properties

Compound Nametetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)
PubChem CID173182793
Molecular FormulaC112H120B4F4N16O16S8
Molecular Weight2322.06 g/mol
Exact Mass2320.71
IUPAC Nametetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)
SMILESC=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C14H14N2OS.4BFO2/c8*1-3-10-16-14(18-11(2)15-16)9-8-12-6-4-5-7-13(12)17;4*2-1(3)4/h8*3-9H,1,10H2,2H3;;;;/q;;;;;;;;4*-2/p+8
InChIKeyNLAABVGQLWWUAB-UHFFFAOYSA-V
XLogP13.05
TPSA480.48 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002322.06
LogP ≤ 513.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)?
The IUPAC name of tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol) (CID 173182793) is tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol).
What is the SMILES notation for tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)?
The canonical SMILES for tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol) is C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.C=CC[n+]1nc(C)sc1C=Cc1ccccc1O.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)?
The InChIKey is NLAABVGQLWWUAB-UHFFFAOYSA-V. The full InChI is InChI=1S/8C14H14N2OS.4BFO2/c8*1-3-10-16-14(18-11(2)15-16)9-8-12-6-4-5-7-13(12)17;4*2-1(3)4/h8*3-9H,1,10H2,2H3;;;;/q;;;;;;;;4*-2/p+8.
What are the key properties of tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)?
tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol) has a molecular weight of 2322.06 g/mol, XLogP of 13.05, 32 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol) is sourced from PubChem (CID 173182793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).