bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)

C74H122N4O4Th — CID 139108491

IUPACbis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)
SMILESCCCCCC.CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Th+4]
InChIInChI=1S/2C34H56N2O2.C6H14.Th/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;1-3-5-6-4-2;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;3-6H2,1-2H3;/q;;;+4/p-4
InChIKeyDREUODDQSGIXOY-UHFFFAOYSA-J
MW1363.85 g/mol
LogP15.76
Rot. Bonds17

About bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)

bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+) (PubChem CID 139108491) has the molecular formula C74H122N4O4Th and a molecular weight of 1363.85 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)
PubChem CID139108491
Molecular FormulaC74H122N4O4Th
Molecular Weight1363.85 g/mol
Exact Mass1362.98
IUPAC Namebis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)
SMILESCCCCCC.CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Th+4]
InChIInChI=1S/2C34H56N2O2.C6H14.Th/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;1-3-5-6-4-2;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;3-6H2,1-2H3;/q;;;+4/p-4
InChIKeyDREUODDQSGIXOY-UHFFFAOYSA-J
XLogP15.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001363.85
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)?
The IUPAC name of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+) (CID 139108491) is bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+).
What is the SMILES notation for bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)?
The canonical SMILES for bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+) is CCCCCC.CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CN(CCN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Th+4].
What is the InChIKey of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)?
The InChIKey is DREUODDQSGIXOY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C34H56N2O2.C6H14.Th/c2*1-31(2,3)25-17-23(29(37)27(19-25)33(7,8)9)21-35(13)15-16-36(14)22-24-18-26(32(4,5)6)20-28(30(24)38)34(10,11)12;1-3-5-6-4-2;/h2*17-20,37-38H,15-16,21-22H2,1-14H3;3-6H2,1-2H3;/q;;;+4/p-4.
What are the key properties of bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)?
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+) has a molecular weight of 1363.85 g/mol, XLogP of 15.76, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+) is sourced from PubChem (CID 139108491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).