2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one

C43H25F2N9O3 — CID 159080391

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one (PubChem CID 159080391) has the molecular formula C43H25F2N9O3 and a molecular weight of 753.73 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one
• PubChem CID: 159080391
• Molecular Formula: C43H25F2N9O3
• Molecular Weight: 753.73 g/mol
• Exact Mass: 753.20
• IUPAC Name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2c1.FC1(F)Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2O1
• InChI: InChI=1S/C23H15N5O.C20H10F2N4O2/c1-12-6-7-17-13(10-12)11-16(23(29)26-17)22-27-20-14-4-2-8-24-18(14)19-15(21(20)28-22)5-3-9-25-19;21-20(22)27-13-6-5-10(9-14(13)28-20)19-25-17-11-3-1-7-23-15(11)16-12(18(17)26-19)4-2-8-24-16/h2-11H,1H3,(H,26,29)(H,27,28);1-9H,(H,25,26)
• InChIKey: KATZPBGBUSVONO-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 160.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.73
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one?

The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one (CID 159080391) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2c1.FC1(F)Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2O1.

What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one?

The InChIKey is KATZPBGBUSVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O.C20H10F2N4O2/c1-12-6-7-17-13(10-12)11-16(23(29)26-17)22-27-20-14-4-2-8-24-18(14)19-15(21(20)28-22)5-3-9-25-19;21-20(22)27-13-6-5-10(9-14(13)28-20)19-25-17-11-3-1-7-23-15(11)16-12(18(17)26-19)4-2-8-24-16/h2-11H,1H3,(H,26,29)(H,27,28);1-9H,(H,25,26).

What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one?

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one has a molecular weight of 753.73 g/mol, XLogP of 9.12, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 159080391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).