3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline

C27H16N4O2 — CID 12986948

IUPAC3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3ccc4ccccc4n3)c3c(ccc4ncccc43)n2)c1
InChIInChI=1S/C27H16N4O2/c32-31(33)19-7-3-6-18(15-19)26-16-21(24-11-10-17-5-1-2-9-22(17)29-24)27-20-8-4-14-28-23(20)12-13-25(27)30-26/h1-16H
InChIKeyGMLPXGZQXRVCSE-UHFFFAOYSA-N
MW428.45 g/mol
LogP6.57
Rot. Bonds3

About 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline

3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline (PubChem CID 12986948) has the molecular formula C27H16N4O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline
PubChem CID12986948
Molecular FormulaC27H16N4O2
Molecular Weight428.45 g/mol
Exact Mass428.13
IUPAC Name3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3ccc4ccccc4n3)c3c(ccc4ncccc43)n2)c1
InChIInChI=1S/C27H16N4O2/c32-31(33)19-7-3-6-18(15-19)26-16-21(24-11-10-17-5-1-2-9-22(17)29-24)27-20-8-4-14-28-23(20)12-13-25(27)30-26/h1-16H
InChIKeyGMLPXGZQXRVCSE-UHFFFAOYSA-N
XLogP6.57
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-1-(4-nitrophenyl)benzo[f]quinoline
CID 25208156
2-naphthalen-2-yl-7-(2-quinolin-5-ylquinolin-7-yl)quinoline
CID 164780916
formaldehyde;bis(7-nitroquinoline)
CID 174420238
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
4-(3-nitrophenyl)-2,6-dipyridin-2-ylpyridine
CID 12990785
2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 164780760
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 14401275
2-[4-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline
CID 138643771
2-fluoro-3-(3-nitrophenyl)pyridine
CID 125425503
quinolin-5-amine;1,3,5-trinitrobenzene
CID 71393748
1-phenyl-3-pyridin-3-ylbenzo[f]quinoline
CID 2248804

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline?
The IUPAC name of 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline (CID 12986948) is 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline.
What is the SMILES notation for 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline?
The canonical SMILES for 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline is O=[N+]([O-])c1cccc(-c2cc(-c3ccc4ccccc4n3)c3c(ccc4ncccc43)n2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline?
The InChIKey is GMLPXGZQXRVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O2/c32-31(33)19-7-3-6-18(15-19)26-16-21(24-11-10-17-5-1-2-9-22(17)29-24)27-20-8-4-14-28-23(20)12-13-25(27)30-26/h1-16H.
What are the key properties of 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline?
3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline has a molecular weight of 428.45 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-quinolin-2-yl-4,7-phenanthroline is sourced from PubChem (CID 12986948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).