2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline

C31H19N3 — CID 145129513

IUPAC2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)cc(-c1ccc3ccc4ccc(-c5ccncc5)nc4c3n1)c1ccccc12
InChIInChI=1S/C31H19N3/c1-2-6-24-23(5-1)19-27(26-8-4-3-7-25(24)26)29-14-12-22-10-9-21-11-13-28(20-15-17-32-18-16-20)33-30(21)31(22)34-29/h1-19H
InChIKeyJQXGFGNRFOMFEU-UHFFFAOYSA-N
MW433.51 g/mol
LogP7.82
Rot. Bonds2

About 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline

2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline (PubChem CID 145129513) has the molecular formula C31H19N3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline
PubChem CID145129513
Molecular FormulaC31H19N3
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)cc(-c1ccc3ccc4ccc(-c5ccncc5)nc4c3n1)c1ccccc12
InChIInChI=1S/C31H19N3/c1-2-6-24-23(5-1)19-27(26-8-4-3-7-25(24)26)29-14-12-22-10-9-21-11-13-28(20-15-17-32-18-16-20)33-30(21)31(22)34-29/h1-19H
InChIKeyJQXGFGNRFOMFEU-UHFFFAOYSA-N
XLogP7.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline
CID 176908226
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
2-[4-[7-(2-pyridin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 164780676
4-[2-(4-phenanthren-9-ylphenyl)phenyl]-2,6-dipyridin-4-ylpyridine
CID 166685143
2-(3-naphthalen-2-ylphenyl)-9-pyridin-4-yl-1,10-phenanthroline
CID 134167550
2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-(4-pyridin-2-ylphenyl)benzo[h]quinoline
CID 157088879
3-phenanthren-9-yl-1-pyridin-4-ylbenzo[c][1,10]phenanthroline
CID 58637294
2,9-bis(benzo[c]phenanthren-5-yl)-1,10-phenanthroline
CID 88544816
2-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]-1,10-phenanthroline;2-[6-[2-(1,10-phenanthrolin-2-yl)quinolin-7-yl]quinolin-2-yl]-1,10-phenanthroline
CID 165036235
2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 90049891
2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 59010533
2-[7-(2-naphthalen-2-ylquinolin-6-yl)quinolin-2-yl]-1,10-phenanthroline;2-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]-1,10-phenanthroline;2-[6-[2-(1,10-phenanthrolin-2-yl)quinolin-7-yl]quinolin-2-yl]-1,10-phenanthroline
CID 165008986

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline?
The IUPAC name of 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline (CID 145129513) is 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline.
What is the SMILES notation for 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline?
The canonical SMILES for 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline is c1ccc2c(c1)cc(-c1ccc3ccc4ccc(-c5ccncc5)nc4c3n1)c1ccccc12.
What is the InChIKey of 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline?
The InChIKey is JQXGFGNRFOMFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3/c1-2-6-24-23(5-1)19-27(26-8-4-3-7-25(24)26)29-14-12-22-10-9-21-11-13-28(20-15-17-32-18-16-20)33-30(21)31(22)34-29/h1-19H.
What are the key properties of 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline?
2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline has a molecular weight of 433.51 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline is sourced from PubChem (CID 145129513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).