1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate

C37H20BF18NO3 — CID 162540974

IUPAC1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate
SMILESCc1c(F)c(F)cc2c1C(F)=C(F)C(F)(F)C2OB(OC1c2cc(F)c(F)c(C)c2C(F)=C(F)C1(F)F)OC1c2cc(F)c(F)c(C)c2C(F)=C(F)C1(F)F.c1cc[nH]c1
InChIInChI=1S/C33H15BF18O3.C4H5N/c1-7-16-10(4-13(35)19(7)38)28(31(47,48)25(44)22(16)41)53-34(54-29-11-5-14(36)20(39)8(2)17(11)23(42)26(45)32(29,49)50)55-30-12-6-15(37)21(40)9(3)18(12)24(43)27(46)33(30,51)52;1-2-4-5-3-1/h4-6,28-30H,1-3H3;1-5H
InChIKeyYJKFKYWCCUADCM-UHFFFAOYSA-N
MW879.35 g/mol
LogP12.79
Rot. Bonds6

About 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate

1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate (PubChem CID 162540974) has the molecular formula C37H20BF18NO3 and a molecular weight of 879.35 g/mol. Its IUPAC name is 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate.

Molecular Properties

Compound Name1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate
PubChem CID162540974
Molecular FormulaC37H20BF18NO3
Molecular Weight879.35 g/mol
Exact Mass879.12
IUPAC Name1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate
SMILESCc1c(F)c(F)cc2c1C(F)=C(F)C(F)(F)C2OB(OC1c2cc(F)c(F)c(C)c2C(F)=C(F)C1(F)F)OC1c2cc(F)c(F)c(C)c2C(F)=C(F)C1(F)F.c1cc[nH]c1
InChIInChI=1S/C33H15BF18O3.C4H5N/c1-7-16-10(4-13(35)19(7)38)28(31(47,48)25(44)22(16)41)53-34(54-29-11-5-14(36)20(39)8(2)17(11)23(42)26(45)32(29,49)50)55-30-12-6-15(37)21(40)9(3)18(12)24(43)27(46)33(30,51)52;1-2-4-5-3-1/h4-6,28-30H,1-3H3;1-5H
InChIKeyYJKFKYWCCUADCM-UHFFFAOYSA-N
XLogP12.79
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.35
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate?
The IUPAC name of 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate (CID 162540974) is 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate.
What is the SMILES notation for 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate?
The canonical SMILES for 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate is Cc1c(F)c(F)cc2c1C(F)=C(F)C(F)(F)C2OB(OC1c2cc(F)c(F)c(C)c2C(F)=C(F)C1(F)F)OC1c2cc(F)c(F)c(C)c2C(F)=C(F)C1(F)F.c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate?
The InChIKey is YJKFKYWCCUADCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15BF18O3.C4H5N/c1-7-16-10(4-13(35)19(7)38)28(31(47,48)25(44)22(16)41)53-34(54-29-11-5-14(36)20(39)8(2)17(11)23(42)26(45)32(29,49)50)55-30-12-6-15(37)21(40)9(3)18(12)24(43)27(46)33(30,51)52;1-2-4-5-3-1/h4-6,28-30H,1-3H3;1-5H.
What are the key properties of 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate?
1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate has a molecular weight of 879.35 g/mol, XLogP of 12.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole;tris(2,2,3,4,6,7-hexafluoro-5-methyl-1H-naphthalen-1-yl) borate is sourced from PubChem (CID 162540974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).