1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide

C39H45N3O3 — CID 70017205

IUPAC1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(C)(C)C)cc3)c2C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C39H45N3O3/c1-37(2,3)25-13-19-28(20-14-25)40-34(43)31-11-10-12-32(35(44)41-29-21-15-26(16-22-29)38(4,5)6)33(31)36(45)42-30-23-17-27(18-24-30)39(7,8)9/h10-24H,1-9H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyARSQVKOERBLYST-UHFFFAOYSA-N
MW603.81 g/mol
LogP9.34
Rot. Bonds6

About 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide

1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide (PubChem CID 70017205) has the molecular formula C39H45N3O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide
PubChem CID70017205
Molecular FormulaC39H45N3O3
Molecular Weight603.81 g/mol
Exact Mass603.35
IUPAC Name1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(C)(C)C)cc3)c2C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C39H45N3O3/c1-37(2,3)25-13-19-28(20-14-25)40-34(43)31-11-10-12-32(35(44)41-29-21-15-26(16-22-29)38(4,5)6)33(31)36(45)42-30-23-17-27(18-24-30)39(7,8)9/h10-24H,1-9H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyARSQVKOERBLYST-UHFFFAOYSA-N
XLogP9.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis(4-tert-butylphenyl)naphthalene-1,4-dicarboxamide
CID 67816317
N-(4-tert-butylphenyl)-2-(methylamino)benzamide
CID 60706403
N-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 23151044
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
N-(4-tert-butylphenyl)-2,4-dimethylbenzamide
CID 953234
N-(4-tert-butylphenyl)-5-methyl-2-propan-2-ylbenzamide
CID 70682694
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
N-(4-tert-butylphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699731
2-bromo-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 2246745
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
6-amino-N-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 62239244

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide (CID 70017205) is 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide is CC(C)(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(C)(C)C)cc3)c2C(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide?
The InChIKey is ARSQVKOERBLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O3/c1-37(2,3)25-13-19-28(20-14-25)40-34(43)31-11-10-12-32(35(44)41-29-21-15-26(16-22-29)38(4,5)6)33(31)36(45)42-30-23-17-27(18-24-30)39(7,8)9/h10-24H,1-9H3,(H,40,43)(H,41,44)(H,42,45).
What are the key properties of 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide has a molecular weight of 603.81 g/mol, XLogP of 9.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide is sourced from PubChem (CID 70017205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).