2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide

C32H20N6O2 — CID 135035254

IUPAC2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
SMILESO=C(Nc1cnc2ccccc2c1)c1ccc2ccc3ccc(C(=O)Nc4cnc5ccccc5c4)nc3c2n1
InChIInChI=1S/C32H20N6O2/c39-31(35-23-15-21-5-1-3-7-25(21)33-17-23)27-13-11-19-9-10-20-12-14-28(38-30(20)29(19)37-27)32(40)36-24-16-22-6-2-4-8-26(22)34-18-24/h1-18H,(H,35,39)(H,36,40)
InChIKeyDBUNRIODTZOIEO-UHFFFAOYSA-N
MW520.55 g/mol
LogP6.38
Rot. Bonds4

About 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 135035254) has the molecular formula C32H20N6O2 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID135035254
Molecular FormulaC32H20N6O2
Molecular Weight520.55 g/mol
Exact Mass520.16
IUPAC Name2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
SMILESO=C(Nc1cnc2ccccc2c1)c1ccc2ccc3ccc(C(=O)Nc4cnc5ccccc5c4)nc3c2n1
InChIInChI=1S/C32H20N6O2/c39-31(35-23-15-21-5-1-3-7-25(21)33-17-23)27-13-11-19-9-10-20-12-14-28(38-30(20)29(19)37-27)32(40)36-24-16-22-6-2-4-8-26(22)34-18-24/h1-18H,(H,35,39)(H,36,40)
InChIKeyDBUNRIODTZOIEO-UHFFFAOYSA-N
XLogP6.38
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 56.38
H-Bond Donors ≤ 52
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 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide (CID 135035254) is 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide is O=C(Nc1cnc2ccccc2c1)c1ccc2ccc3ccc(C(=O)Nc4cnc5ccccc5c4)nc3c2n1.
What is the InChIKey of 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is DBUNRIODTZOIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N6O2/c39-31(35-23-15-21-5-1-3-7-25(21)33-17-23)27-13-11-19-9-10-20-12-14-28(38-30(20)29(19)37-27)32(40)36-24-16-22-6-2-4-8-26(22)34-18-24/h1-18H,(H,35,39)(H,36,40).
What are the key properties of 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 520.55 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-di(quinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 135035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).