tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate

C39H63N3O6 — CID 122415009

IUPACtris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c2)CC(C)(C)N1
InChIInChI=1S/C39H63N3O6/c1-34(2)16-13-28(22-37(7,8)40-34)46-31(43)25-19-26(32(44)47-29-14-17-35(3,4)41-38(9,10)23-29)21-27(20-25)33(45)48-30-15-18-36(5,6)42-39(11,12)24-30/h19-21,28-30,40-42H,13-18,22-24H2,1-12H3
InChIKeyBTNNTLMRWZYRND-UHFFFAOYSA-N
MW669.95 g/mol
LogP7.25
Rot. Bonds6

About tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate

tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate (PubChem CID 122415009) has the molecular formula C39H63N3O6 and a molecular weight of 669.95 g/mol. Its IUPAC name is tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
PubChem CID122415009
Molecular FormulaC39H63N3O6
Molecular Weight669.95 g/mol
Exact Mass669.47
IUPAC Nametris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c2)CC(C)(C)N1
InChIInChI=1S/C39H63N3O6/c1-34(2)16-13-28(22-37(7,8)40-34)46-31(43)25-19-26(32(44)47-29-14-17-35(3,4)41-38(9,10)23-29)21-27(20-25)33(45)48-30-15-18-36(5,6)42-39(11,12)24-30/h19-21,28-30,40-42H,13-18,22-24H2,1-12H3
InChIKeyBTNNTLMRWZYRND-UHFFFAOYSA-N
XLogP7.25
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.95
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate (CID 122415009) is tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate is CC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c2)CC(C)(C)N1.
What is the InChIKey of tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
The InChIKey is BTNNTLMRWZYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N3O6/c1-34(2)16-13-28(22-37(7,8)40-34)46-31(43)25-19-26(32(44)47-29-14-17-35(3,4)41-38(9,10)23-29)21-27(20-25)33(45)48-30-15-18-36(5,6)42-39(11,12)24-30/h19-21,28-30,40-42H,13-18,22-24H2,1-12H3.
What are the key properties of tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate has a molecular weight of 669.95 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 122415009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).