2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol

C33H34N4O3 — CID 139140719

About 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol

2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol (PubChem CID 139140719) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol.

Molecular Properties

• Compound Name: 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol
• PubChem CID: 139140719
• Molecular Formula: C33H34N4O3
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.26
• IUPAC Name: 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol
• SMILES: CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1.CO
• InChI: InChI=1S/C32H30N4O2.CH4O/c1-5-35(25-15-7-21(3)8-16-25)31(37)27-19-13-23-11-12-24-14-20-28(34-30(24)29(23)33-27)32(38)36(6-2)26-17-9-22(4)10-18-26;1-2/h7-20H,5-6H2,1-4H3;2H,1H3
• InChIKey: KUDJNLORDVZLDO-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol?

The IUPAC name of 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol (CID 139140719) is 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol.

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

The canonical SMILES for 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol is CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1.CO.

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

The InChIKey is KUDJNLORDVZLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2.CH4O/c1-5-35(25-15-7-21(3)8-16-25)31(37)27-19-13-23-11-12-24-14-20-28(34-30(24)29(23)33-27)32(38)36(6-2)26-17-9-22(4)10-18-26;1-2/h7-20H,5-6H2,1-4H3;2H,1H3.

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

2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol has a molecular weight of 534.66 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide;methanol is sourced from PubChem (CID 139140719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).