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

C50H28N6O4 — CID 118422725

IUPAC3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(C(=O)O)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C50H28N6O4/c57-49(58)37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(26-36)50(59)60)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H,(H,57,58)(H,59,60)
InChIKeyGTBLAJAQQJNHHZ-UHFFFAOYSA-N
MW776.81 g/mol
LogP11.04
Rot. Bonds6

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

3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid (PubChem CID 118422725) has the molecular formula C50H28N6O4 and a molecular weight of 776.81 g/mol. Its IUPAC name is 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid
PubChem CID118422725
Molecular FormulaC50H28N6O4
Molecular Weight776.81 g/mol
Exact Mass776.22
IUPAC Name3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(C(=O)O)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C50H28N6O4/c57-49(58)37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(26-36)50(59)60)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H,(H,57,58)(H,59,60)
InChIKeyGTBLAJAQQJNHHZ-UHFFFAOYSA-N
XLogP11.04
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid?
The IUPAC name of 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid (CID 118422725) is 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid.
What is the SMILES notation for 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid?
The canonical SMILES for 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid is O=C(O)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(C(=O)O)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid?
The InChIKey is GTBLAJAQQJNHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6O4/c57-49(58)37-23-33(39-15-11-29-7-5-27-3-1-19-51-43(27)45(29)53-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(56-48(32)47(31)55-41)36-22-34(24-38(26-36)50(59)60)40-16-12-30-8-6-28-4-2-20-52-44(28)46(30)54-40/h1-26H,(H,57,58)(H,59,60).
What are the key properties of 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid?
3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid has a molecular weight of 776.81 g/mol, XLogP of 11.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-carboxy-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-5-(1,10-phenanthrolin-2-yl)benzoic acid is sourced from PubChem (CID 118422725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).