tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide

C59H63BF3MnN9O7S — CID 139165168

IUPACtris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESC1CCOC1.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C4H8O.3C3H7NO.CHF3O3S.Mn/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-2-4-5-3-1;3*1-4(2)3-5;2-1(3,4)8(5,6)7;/h1-33,46H;1-4H2;3*3H,1-2H3;(H,5,6,7);/q-1;;;;;;+2/p-1
InChIKeyMDTVETJKGKUDMH-UHFFFAOYSA-M
MW1165.02 g/mol
LogP9.90
Rot. Bonds12

About tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide

tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide (PubChem CID 139165168) has the molecular formula C59H63BF3MnN9O7S and a molecular weight of 1165.02 g/mol. Its IUPAC name is tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Nametris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide
PubChem CID139165168
Molecular FormulaC59H63BF3MnN9O7S
Molecular Weight1165.02 g/mol
Exact Mass1164.40
IUPAC Nametris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide
SMILESC1CCOC1.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H34BN6.C4H8O.3C3H7NO.CHF3O3S.Mn/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-2-4-5-3-1;3*1-4(2)3-5;2-1(3,4)8(5,6)7;/h1-33,46H;1-4H2;3*3H,1-2H3;(H,5,6,7);/q-1;;;;;;+2/p-1
InChIKeyMDTVETJKGKUDMH-UHFFFAOYSA-M
XLogP9.90
TPSA180.82 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.02
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The IUPAC name of tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide (CID 139165168) is tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide.
What is the SMILES notation for tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The canonical SMILES for tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide is C1CCOC1.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
The InChIKey is MDTVETJKGKUDMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C4H8O.3C3H7NO.CHF3O3S.Mn/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;1-2-4-5-3-1;3*1-4(2)3-5;2-1(3,4)8(5,6)7;/h1-33,46H;1-4H2;3*3H,1-2H3;(H,5,6,7);/q-1;;;;;;+2/p-1.
What are the key properties of tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide?
tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide has a molecular weight of 1165.02 g/mol, XLogP of 9.90, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139165168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).