1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide

C51H87N3O3 — CID 67992246

IUPAC1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide
SMILESCC(C)(C)C1CCC(NC(=O)c2cc(C(=O)NC3CCC(C(C)(C)C)CC3C(C)(C)C)cc(C(=O)NC3CCC(C(C)(C)C)CC3C(C)(C)C)c2)C(C(C)(C)C)C1
InChIInChI=1S/C51H87N3O3/c1-46(2,3)34-19-22-40(37(28-34)49(10,11)12)52-43(55)31-25-32(44(56)53-41-23-20-35(47(4,5)6)29-38(41)50(13,14)15)27-33(26-31)45(57)54-42-24-21-36(48(7,8)9)30-39(42)51(16,17)18/h25-27,34-42H,19-24,28-30H2,1-18H3,(H,52,55)(H,53,56)(H,54,57)
InChIKeyCGYZFWOUJGNUGL-UHFFFAOYSA-N
MW790.27 g/mol
LogP12.51
Rot. Bonds6

About 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide (PubChem CID 67992246) has the molecular formula C51H87N3O3 and a molecular weight of 790.27 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide
PubChem CID67992246
Molecular FormulaC51H87N3O3
Molecular Weight790.27 g/mol
Exact Mass789.67
IUPAC Name1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide
SMILESCC(C)(C)C1CCC(NC(=O)c2cc(C(=O)NC3CCC(C(C)(C)C)CC3C(C)(C)C)cc(C(=O)NC3CCC(C(C)(C)C)CC3C(C)(C)C)c2)C(C(C)(C)C)C1
InChIInChI=1S/C51H87N3O3/c1-46(2,3)34-19-22-40(37(28-34)49(10,11)12)52-43(55)31-25-32(44(56)53-41-23-20-35(47(4,5)6)29-38(41)50(13,14)15)27-33(26-31)45(57)54-42-24-21-36(48(7,8)9)30-39(42)51(16,17)18/h25-27,34-42H,19-24,28-30H2,1-18H3,(H,52,55)(H,53,56)(H,54,57)
InChIKeyCGYZFWOUJGNUGL-UHFFFAOYSA-N
XLogP12.51
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.27
LogP ≤ 512.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide (CID 67992246) is 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide is CC(C)(C)C1CCC(NC(=O)c2cc(C(=O)NC3CCC(C(C)(C)C)CC3C(C)(C)C)cc(C(=O)NC3CCC(C(C)(C)C)CC3C(C)(C)C)c2)C(C(C)(C)C)C1.
What is the InChIKey of 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide?
The InChIKey is CGYZFWOUJGNUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H87N3O3/c1-46(2,3)34-19-22-40(37(28-34)49(10,11)12)52-43(55)31-25-32(44(56)53-41-23-20-35(47(4,5)6)29-38(41)50(13,14)15)27-33(26-31)45(57)54-42-24-21-36(48(7,8)9)30-39(42)51(16,17)18/h25-27,34-42H,19-24,28-30H2,1-18H3,(H,52,55)(H,53,56)(H,54,57).
What are the key properties of 1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide has a molecular weight of 790.27 g/mol, XLogP of 12.51, 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(2,4-ditert-butylcyclohexyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 67992246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).