1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide

C48H69N3O3 — CID 171722690

IUPAC1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(NC(=O)c1cc(C(=O)NC45CC6(C)CC(C)(CC(C)(C6)C4)C5)cc(C(=O)NC45CC6(C)CC(C)(CC(C)(C6)C4)C5)c1)(C2)C3
InChIInChI=1S/C48H69N3O3/c1-37-13-38(2)15-39(3,14-37)24-46(22-37,23-38)49-34(52)31-10-32(35(53)50-47-25-40(4)16-41(5,26-47)18-42(6,17-40)27-47)12-33(11-31)36(54)51-48-28-43(7)19-44(8,29-48)21-45(9,20-43)30-48/h10-12H,13-30H2,1-9H3,(H,49,52)(H,50,53)(H,51,54)
InChIKeyCPYOJHAIXXUJJJ-UHFFFAOYSA-N
MW736.10 g/mol
LogP10.29
Rot. Bonds6

About 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide (PubChem CID 171722690) has the molecular formula C48H69N3O3 and a molecular weight of 736.10 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide
PubChem CID171722690
Molecular FormulaC48H69N3O3
Molecular Weight736.10 g/mol
Exact Mass735.53
IUPAC Name1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(NC(=O)c1cc(C(=O)NC45CC6(C)CC(C)(CC(C)(C6)C4)C5)cc(C(=O)NC45CC6(C)CC(C)(CC(C)(C6)C4)C5)c1)(C2)C3
InChIInChI=1S/C48H69N3O3/c1-37-13-38(2)15-39(3,14-37)24-46(22-37,23-38)49-34(52)31-10-32(35(53)50-47-25-40(4)16-41(5,26-47)18-42(6,17-40)27-47)12-33(11-31)36(54)51-48-28-43(7)19-44(8,29-48)21-45(9,20-43)30-48/h10-12H,13-30H2,1-9H3,(H,49,52)(H,50,53)(H,51,54)
InChIKeyCPYOJHAIXXUJJJ-UHFFFAOYSA-N
XLogP10.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.10
LogP ≤ 510.29
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(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide (CID 171722690) is 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide is CC12CC3(C)CC(C)(C1)CC(NC(=O)c1cc(C(=O)NC45CC6(C)CC(C)(CC(C)(C6)C4)C5)cc(C(=O)NC45CC6(C)CC(C)(CC(C)(C6)C4)C5)c1)(C2)C3.
What is the InChIKey of 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide?
The InChIKey is CPYOJHAIXXUJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69N3O3/c1-37-13-38(2)15-39(3,14-37)24-46(22-37,23-38)49-34(52)31-10-32(35(53)50-47-25-40(4)16-41(5,26-47)18-42(6,17-40)27-47)12-33(11-31)36(54)51-48-28-43(7)19-44(8,29-48)21-45(9,20-43)30-48/h10-12H,13-30H2,1-9H3,(H,49,52)(H,50,53)(H,51,54).
What are the key properties of 1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide has a molecular weight of 736.10 g/mol, XLogP of 10.29, 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(3,5,7-trimethyl-1-adamantyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 171722690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).