2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide

C36H38N4O2 — CID 167993424

About 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 167993424) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide
• PubChem CID: 167993424
• Molecular Formula: C36H38N4O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.30
• IUPAC Name: 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide
• SMILES: CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4c(C)cc(C)cc4C)nc3c2n1)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C36H38N4O2/c1-9-39(33-23(5)17-21(3)18-24(33)6)35(41)29-15-13-27-11-12-28-14-16-30(38-32(28)31(27)37-29)36(42)40(10-2)34-25(7)19-22(4)20-26(34)8/h11-20H,9-10H2,1-8H3
• InChIKey: MWXPKOLGMWIJOW-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?

The IUPAC name of 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide (CID 167993424) is 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide.

What is the SMILES notation for 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?

The canonical SMILES for 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide is CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4c(C)cc(C)cc4C)nc3c2n1)c1c(C)cc(C)cc1C.

What is the InChIKey of 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?

The InChIKey is MWXPKOLGMWIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-9-39(33-23(5)17-21(3)18-24(33)6)35(41)29-15-13-27-11-12-28-14-16-30(38-32(28)31(27)37-29)36(42)40(10-2)34-25(7)19-22(4)20-26(34)8/h11-20H,9-10H2,1-8H3.

What are the key properties of 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide?

2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 558.73 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-diethyl-2-N,9-N-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 167993424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).