2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

C44H31N9O3Ru+2 — CID 139250783

IUPAC2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
SMILESO=C(O)c1ccnc(-c2cc(C(=O)Nc3cc4cccnc4c4ncccc34)ccn2)c1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H15N5O3.2C10H8N2.Ru/c30-23(15-5-9-25-19(12-15)20-13-16(24(31)32)6-10-26-20)29-18-11-14-3-1-7-27-21(14)22-17(18)4-2-8-28-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-13H,(H,29,30)(H,31,32);2*1-8H;/q;;;+2
InChIKeyHMNSKPFGUJIGAY-UHFFFAOYSA-N
MW834.86 g/mol
LogP8.48
Rot. Bonds6

About 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (PubChem CID 139250783) has the molecular formula C44H31N9O3Ru+2 and a molecular weight of 834.86 g/mol. Its IUPAC name is 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+).

Molecular Properties

Compound Name2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
PubChem CID139250783
Molecular FormulaC44H31N9O3Ru+2
Molecular Weight834.86 g/mol
Exact Mass835.16
IUPAC Name2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
SMILESO=C(O)c1ccnc(-c2cc(C(=O)Nc3cc4cccnc4c4ncccc34)ccn2)c1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H15N5O3.2C10H8N2.Ru/c30-23(15-5-9-25-19(12-15)20-13-16(24(31)32)6-10-26-20)29-18-11-14-3-1-7-27-21(14)22-17(18)4-2-8-28-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-13H,(H,29,30)(H,31,32);2*1-8H;/q;;;+2
InChIKeyHMNSKPFGUJIGAY-UHFFFAOYSA-N
XLogP8.48
TPSA169.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.86
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
bis(phenanthroline)(dipyridophenazine)ruthenium(II)
CID 11979868
Pyrazino[2,3-f][1,10]phenanthroline-7,10-dicarboxylic acid
CID 10829488
11-Carboxydipyrido[3,2-a:2',3'-c]phenazine
CID 11221079
1,10-Phenanthroline-4,7-dicarboxylic acid
CID 12011615
4-[2-Fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]benzoic acid
CID 68213371
3-[[6-Fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
CID 157042791
6-[[2-(6-Azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331789
Ethyl quinoxalino[3,2-f][1,10]phenanthroline-11-carboxylate
CID 86054097
2-(4-methyl-2-pyridinyl)-N-(1,10-phenanthrolin-5-yl)pyridine-4-carboxamide
CID 91131279
Quinoxalino[2,3-f][1,10]phenanthroline-7-carboxylic acid
CID 91524930
Ruthenium phenanthrolinate
CID 129801043

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The IUPAC name of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (CID 139250783) is 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+).
What is the SMILES notation for 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The canonical SMILES for 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is O=C(O)c1ccnc(-c2cc(C(=O)Nc3cc4cccnc4c4ncccc34)ccn2)c1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The InChIKey is HMNSKPFGUJIGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O3.2C10H8N2.Ru/c30-23(15-5-9-25-19(12-15)20-13-16(24(31)32)6-10-26-20)29-18-11-14-3-1-7-27-21(14)22-17(18)4-2-8-28-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-13H,(H,29,30)(H,31,32);2*1-8H;/q;;;+2.
What are the key properties of 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+) has a molecular weight of 834.86 g/mol, XLogP of 8.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,10-phenanthrolin-5-ylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is sourced from PubChem (CID 139250783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).