4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

C30H22N4O6 — CID 21291301

IUPAC4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESCC(=O)Nc1ccccc1-c1cc(C(=O)O)nc2c1ccc1c(-c3ccccc3NC(C)=O)cc(C(=O)O)nc12
InChIInChI=1S/C30H22N4O6/c1-15(35)31-23-9-5-3-7-17(23)21-13-25(29(37)38)33-27-19(21)11-12-20-22(14-26(30(39)40)34-28(20)27)18-8-4-6-10-24(18)32-16(2)36/h3-14H,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
InChIKeyILAKJKQIWQNRLZ-UHFFFAOYSA-N
MW534.53 g/mol
LogP5.43
Rot. Bonds6

About 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid (PubChem CID 21291301) has the molecular formula C30H22N4O6 and a molecular weight of 534.53 g/mol. Its IUPAC name is 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid.

Molecular Properties

Compound Name4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
PubChem CID21291301
Molecular FormulaC30H22N4O6
Molecular Weight534.53 g/mol
Exact Mass534.15
IUPAC Name4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESCC(=O)Nc1ccccc1-c1cc(C(=O)O)nc2c1ccc1c(-c3ccccc3NC(C)=O)cc(C(=O)O)nc12
InChIInChI=1S/C30H22N4O6/c1-15(35)31-23-9-5-3-7-17(23)21-13-25(29(37)38)33-27-19(21)11-12-20-22(14-26(30(39)40)34-28(20)27)18-8-4-6-10-24(18)32-16(2)36/h3-14H,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
InChIKeyILAKJKQIWQNRLZ-UHFFFAOYSA-N
XLogP5.43
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid?
The IUPAC name of 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid (CID 21291301) is 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid.
What is the SMILES notation for 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid?
The canonical SMILES for 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid is CC(=O)Nc1ccccc1-c1cc(C(=O)O)nc2c1ccc1c(-c3ccccc3NC(C)=O)cc(C(=O)O)nc12.
What is the InChIKey of 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid?
The InChIKey is ILAKJKQIWQNRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O6/c1-15(35)31-23-9-5-3-7-17(23)21-13-25(29(37)38)33-27-19(21)11-12-20-22(14-26(30(39)40)34-28(20)27)18-8-4-6-10-24(18)32-16(2)36/h3-14H,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40).
What are the key properties of 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid?
4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid has a molecular weight of 534.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(2-acetamidophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid is sourced from PubChem (CID 21291301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).