tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate

C54H84N4O8 — CID 122418732

About tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate

tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate (PubChem CID 122418732) has the molecular formula C54H84N4O8 and a molecular weight of 917.29 g/mol. Its IUPAC name is tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate.

Molecular Properties

• Compound Name: tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate
• PubChem CID: 122418732
• Molecular Formula: C54H84N4O8
• Molecular Weight: 917.29 g/mol
• Exact Mass: 916.63
• IUPAC Name: tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate
• SMILES: CC1(C)CCC(OC(=O)c2cc3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c3cc2C(=O)OC2CCC(C)(C)NC(C)(C)C2)CC(C)(C)N1
• InChI: InChI=1S/C54H84N4O8/c1-47(2)23-19-34(29-51(9,10)55-47)63-43(59)38-18-17-33-27-40(44(60)64-35-20-24-48(3,4)56-52(11,12)30-35)41(45(61)65-36-21-25-49(5,6)57-53(13,14)31-36)28-39(33)42(38)46(62)66-37-22-26-50(7,8)58-54(15,16)32-37/h17-18,27-28,34-37,55-58H,19-26,29-32H2,1-16H3
• InChIKey: BQPDWSHKIUKWDW-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.29
LogP ≤ 5	10.26
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) naphthalene-1,2,6,7-tetracarboxylate?

The IUPAC name of tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate (CID 122418732) is tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate.

What is the SMILES notation for tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate?

The canonical SMILES for tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate is CC1(C)CCC(OC(=O)c2cc3ccc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c3cc2C(=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) naphthalene-1,2,6,7-tetracarboxylate?

The InChIKey is BQPDWSHKIUKWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N4O8/c1-47(2)23-19-34(29-51(9,10)55-47)63-43(59)38-18-17-33-27-40(44(60)64-35-20-24-48(3,4)56-52(11,12)30-35)41(45(61)65-36-21-25-49(5,6)57-53(13,14)31-36)28-39(33)42(38)46(62)66-37-22-26-50(7,8)58-54(15,16)32-37/h17-18,27-28,34-37,55-58H,19-26,29-32H2,1-16H3.

What are the key properties of tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate?

tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate has a molecular weight of 917.29 g/mol, XLogP of 10.26, 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) naphthalene-1,2,6,7-tetracarboxylate is sourced from PubChem (CID 122418732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).