2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)

C47H69N4O7Tb — CID 139166283

IUPAC2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)
SMILESCO.CO.CO.Cc1cc(C)c([O-])c(CN2CCN(Cc3cc(C)cc(C)c3[O-])CCN(Cc3cc(C)cc(C)c3O)CCN(Cc3cc(C)cc(C)c3[O-])CC2)c1.[Tb+3]
InChIInChI=1S/C44H60N4O4.3CH4O.Tb/c1-29-17-33(5)41(49)37(21-29)25-45-9-11-46(26-38-22-30(2)18-34(6)42(38)50)13-15-48(28-40-24-32(4)20-36(8)44(40)52)16-14-47(12-10-45)27-39-23-31(3)19-35(7)43(39)51;3*1-2;/h17-24,49-52H,9-16,25-28H2,1-8H3;3*2H,1H3;/q;;;;+3/p-3
InChIKeyXCVIZGDSTURTOY-UHFFFAOYSA-K
MW961.01 g/mol
LogP4.23
Rot. Bonds8

About 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)

2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+) (PubChem CID 139166283) has the molecular formula C47H69N4O7Tb and a molecular weight of 961.01 g/mol. Its IUPAC name is 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+).

Molecular Properties

Compound Name2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)
PubChem CID139166283
Molecular FormulaC47H69N4O7Tb
Molecular Weight961.01 g/mol
Exact Mass960.44
IUPAC Name2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)
SMILESCO.CO.CO.Cc1cc(C)c([O-])c(CN2CCN(Cc3cc(C)cc(C)c3[O-])CCN(Cc3cc(C)cc(C)c3O)CCN(Cc3cc(C)cc(C)c3[O-])CC2)c1.[Tb+3]
InChIInChI=1S/C44H60N4O4.3CH4O.Tb/c1-29-17-33(5)41(49)37(21-29)25-45-9-11-46(26-38-22-30(2)18-34(6)42(38)50)13-15-48(28-40-24-32(4)20-36(8)44(40)52)16-14-47(12-10-45)27-39-23-31(3)19-35(7)43(39)51;3*1-2;/h17-24,49-52H,9-16,25-28H2,1-8H3;3*2H,1H3;/q;;;;+3/p-3
InChIKeyXCVIZGDSTURTOY-UHFFFAOYSA-K
XLogP4.23
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.01
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+) with MolForge

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Related Compounds

ZINC;2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;ZINC
CID 153434006
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(III)
CID 131888664
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(V)-oxide
CID 132274988
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045646
2-[[(2S)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045647
2-[[(2R)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045648
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
CID 139045649
Bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
CID 139064040
Tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)
CID 139119551
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(cyclopentane);uranium(3+)
CID 139119861
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclohexane);uranium(3+)
CID 139119862
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)
CID 139119863

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)?
The IUPAC name of 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+) (CID 139166283) is 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+).
What is the SMILES notation for 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)?
The canonical SMILES for 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+) is CO.CO.CO.Cc1cc(C)c([O-])c(CN2CCN(Cc3cc(C)cc(C)c3[O-])CCN(Cc3cc(C)cc(C)c3O)CCN(Cc3cc(C)cc(C)c3[O-])CC2)c1.[Tb+3].
What is the InChIKey of 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)?
The InChIKey is XCVIZGDSTURTOY-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H60N4O4.3CH4O.Tb/c1-29-17-33(5)41(49)37(21-29)25-45-9-11-46(26-38-22-30(2)18-34(6)42(38)50)13-15-48(28-40-24-32(4)20-36(8)44(40)52)16-14-47(12-10-45)27-39-23-31(3)19-35(7)43(39)51;3*1-2;/h17-24,49-52H,9-16,25-28H2,1-8H3;3*2H,1H3;/q;;;;+3/p-3.
What are the key properties of 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+)?
2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+) has a molecular weight of 961.01 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis[(3,5-dimethyl-2-oxidophenyl)methyl]-10-[(2-hydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4,6-dimethylphenolate;methanol;terbium(3+) is sourced from PubChem (CID 139166283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).