zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)

C23H20F6N4O7S2Zn — CID 139139531

IUPACzinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)
SMILESC1CCOC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(-n3ccc4cccnc43)n2)nc1
InChIInChI=1S/C17H12N4.C4H8O.2CHF3O3S.Zn/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h1-12H;1-4H2;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeySLWFRCWJHUOJDY-UHFFFAOYSA-L
MW707.95 g/mol
LogP4.38
Rot. Bonds2

About zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)

zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139139531) has the molecular formula C23H20F6N4O7S2Zn and a molecular weight of 707.95 g/mol. Its IUPAC name is zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)
PubChem CID139139531
Molecular FormulaC23H20F6N4O7S2Zn
Molecular Weight707.95 g/mol
Exact Mass706.00
IUPAC Namezinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)
SMILESC1CCOC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(-n3ccc4cccnc43)n2)nc1
InChIInChI=1S/C17H12N4.C4H8O.2CHF3O3S.Zn/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h1-12H;1-4H2;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeySLWFRCWJHUOJDY-UHFFFAOYSA-L
XLogP4.38
TPSA167.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) (CID 139139531) is zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) is C1CCOC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(-n3ccc4cccnc43)n2)nc1.
What is the InChIKey of zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is SLWFRCWJHUOJDY-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H12N4.C4H8O.2CHF3O3S.Zn/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h1-12H;1-4H2;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?
zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 707.95 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139139531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).