tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene

C166H188N32O14Ti4 — CID 139111941

IUPACtetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].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.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.Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C35H38N8O2.2C7H8.4C3H7O.2O.4Ti/c4*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*1-7-5-3-2-4-6-7;4*1-3(2)4;;;;;;/h4*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*2-6H,1H3;4*3H,1-2H3;;;;;;/q;;;;;;4*-1;2*-2;4*+4/p-8
InChIKeyLNPYQDMKOKSRAC-UHFFFAOYSA-F
MW3047.01 g/mol
LogP20.39
Rot. Bonds36

About tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene

tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene (PubChem CID 139111941) has the molecular formula C166H188N32O14Ti4 and a molecular weight of 3047.01 g/mol. Its IUPAC name is tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene.

Molecular Properties

Compound Nametetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene
PubChem CID139111941
Molecular FormulaC166H188N32O14Ti4
Molecular Weight3047.01 g/mol
Exact Mass3045.29
IUPAC Nametetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].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.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.Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C35H38N8O2.2C7H8.4C3H7O.2O.4Ti/c4*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*1-7-5-3-2-4-6-7;4*1-3(2)4;;;;;;/h4*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*2-6H,1H3;4*3H,1-2H3;;;;;;/q;;;;;;4*-1;2*-2;4*+4/p-8
InChIKeyLNPYQDMKOKSRAC-UHFFFAOYSA-F
XLogP20.39
TPSA605.32 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds36
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003047.01
LogP ≤ 520.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene?
The IUPAC name of tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene (CID 139111941) is tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene.
What is the SMILES notation for tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene?
The canonical SMILES for tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].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.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.Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene?
The InChIKey is LNPYQDMKOKSRAC-UHFFFAOYSA-F. The full InChI is InChI=1S/4C35H38N8O2.2C7H8.4C3H7O.2O.4Ti/c4*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*1-7-5-3-2-4-6-7;4*1-3(2)4;;;;;;/h4*4-7,10-13,18-21,44-45H,3,8-9,14-17,22-23H2,1-2H3;2*2-6H,1H3;4*3H,1-2H3;;;;;;/q;;;;;;4*-1;2*-2;4*+4/p-8.
What are the key properties of tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene?
tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene has a molecular weight of 3047.01 g/mol, XLogP of 20.39, 36 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-(2-piperidin-1-ylethyl)amino]methyl]-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-2-olate);tetrakis(titanium(4+));toluene is sourced from PubChem (CID 139111941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).