3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid

C49H28N6O2 — CID 118445497

IUPAC3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C49H28N6O2/c56-49(57)38-26-36(41-20-16-31-11-9-29-7-3-23-51-44(29)46(31)54-41)25-37(27-38)42-21-17-33-13-12-32-15-19-40(53-47(32)48(33)55-42)35-5-1-4-34(24-35)39-18-14-30-10-8-28-6-2-22-50-43(28)45(30)52-39/h1-27H,(H,56,57)
InChIKeyGRABKJCZBQMGKL-UHFFFAOYSA-N
MW732.80 g/mol
LogP11.34
Rot. Bonds5

About 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid

3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid (PubChem CID 118445497) has the molecular formula C49H28N6O2 and a molecular weight of 732.80 g/mol. Its IUPAC name is 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid
PubChem CID118445497
Molecular FormulaC49H28N6O2
Molecular Weight732.80 g/mol
Exact Mass732.23
IUPAC Name3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C49H28N6O2/c56-49(57)38-26-36(41-20-16-31-11-9-29-7-3-23-51-44(29)46(31)54-41)25-37(27-38)42-21-17-33-13-12-32-15-19-40(53-47(32)48(33)55-42)35-5-1-4-34(24-35)39-18-14-30-10-8-28-6-2-22-50-43(28)45(30)52-39/h1-27H,(H,56,57)
InChIKeyGRABKJCZBQMGKL-UHFFFAOYSA-N
XLogP11.34
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid?
The IUPAC name of 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid (CID 118445497) is 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid.
What is the SMILES notation for 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid?
The canonical SMILES for 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid?
The InChIKey is GRABKJCZBQMGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N6O2/c56-49(57)38-26-36(41-20-16-31-11-9-29-7-3-23-51-44(29)46(31)54-41)25-37(27-38)42-21-17-33-13-12-32-15-19-40(53-47(32)48(33)55-42)35-5-1-4-34(24-35)39-18-14-30-10-8-28-6-2-22-50-43(28)45(30)52-39/h1-27H,(H,56,57).
What are the key properties of 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid?
3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid has a molecular weight of 732.80 g/mol, XLogP of 11.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]benzoic acid is sourced from PubChem (CID 118445497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).