tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate

C50H82N4O8 — CID 122415061

About tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate

tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate (PubChem CID 122415061) has the molecular formula C50H82N4O8 and a molecular weight of 867.23 g/mol. Its IUPAC name is tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate
• PubChem CID: 122415061
• Molecular Formula: C50H82N4O8
• Molecular Weight: 867.23 g/mol
• Exact Mass: 866.61
• IUPAC Name: tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate
• SMILES: CC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c(C(=O)OC3CCC(C)(C)NC(C)(C)C3)cc2C(=O)OC2CCC(C)(C)NC(C)(C)C2)CC(C)(C)N1
• InChI: InChI=1S/C50H82N4O8/c1-43(2)21-17-31(27-47(9,10)51-43)59-39(55)35-25-37(41(57)61-33-19-23-45(5,6)53-49(13,14)29-33)38(42(58)62-34-20-24-46(7,8)54-50(15,16)30-34)26-36(35)40(56)60-32-18-22-44(3,4)52-48(11,12)28-32/h25-26,31-34,51-54H,17-24,27-30H2,1-16H3
• InChIKey: DRYYMSXJLCVROX-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.23
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate?

The IUPAC name of tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate (CID 122415061) is tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate.

What is the SMILES notation for tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate?

The canonical SMILES for tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate is CC1(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)NC(C)(C)C3)c(C(=O)OC3CCC(C)(C)NC(C)(C)C3)cc2C(=O)OC2CCC(C)(C)NC(C)(C)C2)CC(C)(C)N1.

What is the InChIKey of tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate?

The InChIKey is DRYYMSXJLCVROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82N4O8/c1-43(2)21-17-31(27-47(9,10)51-43)59-39(55)35-25-37(41(57)61-33-19-23-45(5,6)53-49(13,14)29-33)38(42(58)62-34-20-24-46(7,8)54-50(15,16)30-34)26-36(35)40(56)60-32-18-22-44(3,4)52-48(11,12)28-32/h25-26,31-34,51-54H,17-24,27-30H2,1-16H3.

What are the key properties of tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate?

tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate has a molecular weight of 867.23 g/mol, XLogP of 9.11, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 122415061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).