1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide

C39H45N3O3 — CID 67992144

IUPAC1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
SMILESCC(C)(C)c1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C(C)(C)C)c3)cc(C(=O)Nc3cccc(C(C)(C)C)c3)c2)c1
InChIInChI=1S/C39H45N3O3/c1-37(2,3)28-13-10-16-31(22-28)40-34(43)25-19-26(35(44)41-32-17-11-14-29(23-32)38(4,5)6)21-27(20-25)36(45)42-33-18-12-15-30(24-33)39(7,8)9/h10-24H,1-9H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyPWDNOMLCXMDVGI-UHFFFAOYSA-N
MW603.81 g/mol
LogP9.34
Rot. Bonds6

About 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide (PubChem CID 67992144) has the molecular formula C39H45N3O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
PubChem CID67992144
Molecular FormulaC39H45N3O3
Molecular Weight603.81 g/mol
Exact Mass603.35
IUPAC Name1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
SMILESCC(C)(C)c1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C(C)(C)C)c3)cc(C(=O)Nc3cccc(C(C)(C)C)c3)c2)c1
InChIInChI=1S/C39H45N3O3/c1-37(2,3)28-13-10-16-31(22-28)40-34(43)25-19-26(35(44)41-32-17-11-14-29(23-32)38(4,5)6)21-27(20-25)36(45)42-33-18-12-15-30(24-33)39(7,8)9/h10-24H,1-9H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyPWDNOMLCXMDVGI-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

4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
N-(3-tert-butylphenyl)-2-tritiobenzamide
CID 162779949
5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 70846934
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
N-(3-acetylphenyl)-4-tert-butylbenzamide
CID 722882
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
4-fluoro-N-[3-(2-sulfanylpropan-2-yl)phenyl]benzamide
CID 146322592
2-methyl-6-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxamide
CID 110698735
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
N-[3-(2,2-diphenylpropanoylamino)phenyl]benzamide
CID 2263945

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide (CID 67992144) is 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide is CC(C)(C)c1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C(C)(C)C)c3)cc(C(=O)Nc3cccc(C(C)(C)C)c3)c2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide?
The InChIKey is PWDNOMLCXMDVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O3/c1-37(2,3)28-13-10-16-31(22-28)40-34(43)25-19-26(35(44)41-32-17-11-14-29(23-32)38(4,5)6)21-27(20-25)36(45)42-33-18-12-15-30(24-33)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,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-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,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 67992144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).