tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C40H54N4O6 — CID 118169351

About tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 118169351) has the molecular formula C40H54N4O6 and a molecular weight of 686.89 g/mol. Its IUPAC name is tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
• PubChem CID: 118169351
• Molecular Formula: C40H54N4O6
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.40
• IUPAC Name: tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C40H54N4O6/c1-38(2,3)48-35(45)42-21-19-41(27-31-16-15-30-14-13-28-11-10-12-29-17-18-32(31)34(30)33(28)29)20-22-43(36(46)49-39(4,5)6)24-26-44(25-23-42)37(47)50-40(7,8)9/h10-18H,19-27H2,1-9H3
• InChIKey: FNAPGDPOLMAIKF-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 91.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

The IUPAC name of tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 118169351) is tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

What is the SMILES notation for tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

The canonical SMILES for tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

The InChIKey is FNAPGDPOLMAIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O6/c1-38(2,3)48-35(45)42-21-19-41(27-31-16-15-30-14-13-28-11-10-12-29-17-18-32(31)34(30)33(28)29)20-22-43(36(46)49-39(4,5)6)24-26-44(25-23-42)37(47)50-40(7,8)9/h10-18H,19-27H2,1-9H3.

What are the key properties of tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 686.89 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 118169351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).