bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))

C76H90Cl12N16O7Ti2 — CID 139111940

IUPACbis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].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.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C32H34N8O2.2C3H7O.6CH2Cl2.O.2Ti/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*1-3(2)4;6*2-1-3;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;2*3H,1-2H3;6*1H2;;;/q;;2*-1;;;;;;;-2;2*+4/p-4
InChIKeyCFAWWSPCSGLXMV-UHFFFAOYSA-J
MW1860.83 g/mol
LogP14.88
Rot. Bonds18

About bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))

bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) (PubChem CID 139111940) has the molecular formula C76H90Cl12N16O7Ti2 and a molecular weight of 1860.83 g/mol. Its IUPAC name is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)).

Molecular Properties

Compound Namebis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
PubChem CID139111940
Molecular FormulaC76H90Cl12N16O7Ti2
Molecular Weight1860.83 g/mol
Exact Mass1854.24
IUPAC Namebis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].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.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C32H34N8O2.2C3H7O.6CH2Cl2.O.2Ti/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*1-3(2)4;6*2-1-3;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;2*3H,1-2H3;6*1H2;;;/q;;2*-1;;;;;;;-2;2*+4/p-4
InChIKeyCFAWWSPCSGLXMV-UHFFFAOYSA-J
XLogP14.88
TPSA302.66 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001860.83
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?
The IUPAC name of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) (CID 139111940) is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)).
What is the SMILES notation for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?
The canonical SMILES for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) is CC(C)[O-].CC(C)[O-].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.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[Ti+4].[Ti+4].
What is the InChIKey of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?
The InChIKey is CFAWWSPCSGLXMV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C32H34N8O2.2C3H7O.6CH2Cl2.O.2Ti/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*1-3(2)4;6*2-1-3;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;2*3H,1-2H3;6*1H2;;;/q;;2*-1;;;;;;;-2;2*+4/p-4.
What are the key properties of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))?
bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) has a molecular weight of 1860.83 g/mol, XLogP of 14.88, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);hexakis(dichloromethane);oxygen(2-);bis(propan-2-olate);bis(titanium(4+)) is sourced from PubChem (CID 139111940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).