trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate

C88H94Mg3N16O7 — CID 139182770

IUPACtrimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate
SMILESC1CCOC1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.[Mg+2].[Mg+2].[Mg+2].[O-]Cc1ccccc1.[O-]Cc1ccccc1
InChIInChI=1S/2C35H38N8O2.2C7H7O.C4H8O.3Mg/c2*1-24-18-26(34(44)32(20-24)42-36-28-10-4-5-11-29(28)37-42)22-41(17-16-40-14-8-3-9-15-40)23-27-19-25(2)21-33(35(27)45)43-38-30-12-6-7-13-31(30)39-43;2*8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h2*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*1-5H,6H2;1-4H2;;;/q;;2*-1;;3*+2/p-4
InChIKeyQMQQSWVEOWEGJL-UHFFFAOYSA-J
MW1560.74 g/mol
LogP9.56
Rot. Bonds20

About trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate

trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate (PubChem CID 139182770) has the molecular formula C88H94Mg3N16O7 and a molecular weight of 1560.74 g/mol. Its IUPAC name is trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate.

Molecular Properties

Compound Nametrimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate
PubChem CID139182770
Molecular FormulaC88H94Mg3N16O7
Molecular Weight1560.74 g/mol
Exact Mass1558.70
IUPAC Nametrimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate
SMILESC1CCOC1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.[Mg+2].[Mg+2].[Mg+2].[O-]Cc1ccccc1.[O-]Cc1ccccc1
InChIInChI=1S/2C35H38N8O2.2C7H7O.C4H8O.3Mg/c2*1-24-18-26(34(44)32(20-24)42-36-28-10-4-5-11-29(28)37-42)22-41(17-16-40-14-8-3-9-15-40)23-27-19-25(2)21-33(35(27)45)43-38-30-12-6-7-13-31(30)39-43;2*8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h2*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*1-5H,6H2;1-4H2;;;/q;;2*-1;;3*+2/p-4
InChIKeyQMQQSWVEOWEGJL-UHFFFAOYSA-J
XLogP9.56
TPSA283.39 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.74
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate?
The IUPAC name of trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate (CID 139182770) is trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate.
What is the SMILES notation for trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate?
The canonical SMILES for trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate is C1CCOC1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN2CCCCC2)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.[Mg+2].[Mg+2].[Mg+2].[O-]Cc1ccccc1.[O-]Cc1ccccc1.
What is the InChIKey of trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate?
The InChIKey is QMQQSWVEOWEGJL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C35H38N8O2.2C7H7O.C4H8O.3Mg/c2*1-24-18-26(34(44)32(20-24)42-36-28-10-4-5-11-29(28)37-42)22-41(17-16-40-14-8-3-9-15-40)23-27-19-25(2)21-33(35(27)45)43-38-30-12-6-7-13-31(30)39-43;2*8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h2*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*1-5H,6H2;1-4H2;;;/q;;2*-1;;3*+2/p-4.
What are the key properties of trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate?
trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate has a molecular weight of 1560.74 g/mol, XLogP of 9.56, 20 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);oxolane;phenylmethanolate is sourced from PubChem (CID 139182770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).