trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate

C78H78Mg3N16O6 — CID 66573039

IUPACtrimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate
SMILESCc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.[Mg+2].[Mg+2].[Mg+2].[O-]Cc1ccccc1.[O-]Cc1ccccc1
InChIInChI=1S/2C32H34N8O2.2C7H7O.3Mg/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40;2*8-6-7-4-2-1-3-5-7;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;2*1-5H,6H2;;;/q;;2*-1;3*+2/p-4
InChIKeyMVFITTAMSCOTAL-UHFFFAOYSA-J
MW1408.50 g/mol
LogP6.92
Rot. Bonds20

About trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate

trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate (PubChem CID 66573039) has the molecular formula C78H78Mg3N16O6 and a molecular weight of 1408.50 g/mol. Its IUPAC name is trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate.

Molecular Properties

Compound Nametrimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate
PubChem CID66573039
Molecular FormulaC78H78Mg3N16O6
Molecular Weight1408.50 g/mol
Exact Mass1406.58
IUPAC Nametrimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate
SMILESCc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.[Mg+2].[Mg+2].[Mg+2].[O-]Cc1ccccc1.[O-]Cc1ccccc1
InChIInChI=1S/2C32H34N8O2.2C7H7O.3Mg/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40;2*8-6-7-4-2-1-3-5-7;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;2*1-5H,6H2;;;/q;;2*-1;3*+2/p-4
InChIKeyMVFITTAMSCOTAL-UHFFFAOYSA-J
XLogP6.92
TPSA274.16 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.50
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

CID 139082612
CID 139082612
CID 139111939
CID 139111939
CID 139111940
CID 139111940
CID 139111941
CID 139111941
CID 139111942
CID 139111942
CID 139157609
CID 139157609
CID 139171630
CID 139171630
CID 139182769
CID 139182769
CID 139238236
CID 139238236
CID 139238237
CID 139238237
CID 139238238
CID 139238238
CID 168347730
CID 168347730

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-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate?
The IUPAC name of trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate (CID 66573039) is trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate.
What is the SMILES notation for trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate?
The canonical SMILES for trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate is Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)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-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate?
The InChIKey is MVFITTAMSCOTAL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C32H34N8O2.2C7H7O.3Mg/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40;2*8-6-7-4-2-1-3-5-7;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;2*1-5H,6H2;;;/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-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate?
trimagnesium;bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate has a molecular weight of 1408.50 g/mol, XLogP of 6.92, 20 rotatable bonds, 0 hydrogen bond donors, and 22 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-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);phenylmethanolate is sourced from PubChem (CID 66573039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).