N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate

C32H34N7O11Tb — CID 139173621

IUPACN-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate
SMILESCCN(C(=O)c1cccc(-c2cccc(C(=O)N(CC)c3ccc(C)cc3C)n2)n1)c1ccc(C)cc1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tb+3]
InChIInChI=1S/C32H34N4O2.3NO3.Tb/c1-7-35(29-17-15-21(3)19-23(29)5)31(37)27-13-9-11-25(33-27)26-12-10-14-28(34-26)32(38)36(8-2)30-18-16-22(4)20-24(30)6;3*2-1(3)4;/h9-20H,7-8H2,1-6H3;;;;/q;3*-1;+3
InChIKeyHSJWLWPUOZQHAY-UHFFFAOYSA-N
MW851.59 g/mol
LogP5.99
Rot. Bonds7

About N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate

N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate (PubChem CID 139173621) has the molecular formula C32H34N7O11Tb and a molecular weight of 851.59 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate
PubChem CID139173621
Molecular FormulaC32H34N7O11Tb
Molecular Weight851.59 g/mol
Exact Mass851.16
IUPAC NameN-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate
SMILESCCN(C(=O)c1cccc(-c2cccc(C(=O)N(CC)c3ccc(C)cc3C)n2)n1)c1ccc(C)cc1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tb+3]
InChIInChI=1S/C32H34N4O2.3NO3.Tb/c1-7-35(29-17-15-21(3)19-23(29)5)31(37)27-13-9-11-25(33-27)26-12-10-14-28(34-26)32(38)36(8-2)30-18-16-22(4)20-24(30)6;3*2-1(3)4;/h9-20H,7-8H2,1-6H3;;;;/q;3*-1;+3
InChIKeyHSJWLWPUOZQHAY-UHFFFAOYSA-N
XLogP5.99
TPSA265.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate?
The IUPAC name of N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate (CID 139173621) is N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate.
What is the SMILES notation for N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate?
The canonical SMILES for N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate is CCN(C(=O)c1cccc(-c2cccc(C(=O)N(CC)c3ccc(C)cc3C)n2)n1)c1ccc(C)cc1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tb+3].
What is the InChIKey of N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate?
The InChIKey is HSJWLWPUOZQHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2.3NO3.Tb/c1-7-35(29-17-15-21(3)19-23(29)5)31(37)27-13-9-11-25(33-27)26-12-10-14-28(34-26)32(38)36(8-2)30-18-16-22(4)20-24(30)6;3*2-1(3)4;/h9-20H,7-8H2,1-6H3;;;;/q;3*-1;+3.
What are the key properties of N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate?
N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate has a molecular weight of 851.59 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-6-[6-[(2,4-dimethylphenyl)-ethylcarbamoyl]-2-pyridinyl]-N-ethylpyridine-2-carboxamide;terbium(3+);trinitrate is sourced from PubChem (CID 139173621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).