2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium

C41H30N8O2Ru — CID 59456372

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium
SMILES[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnc2c(c1)c1nc(-c3ccc4c(c3)OCCO4)[nH]c1c1cccnc12
InChIInChI=1S/C21H14N4O2.2C10H8N2.Ru/c1-3-13-17(22-7-1)18-14(4-2-8-23-18)20-19(13)24-21(25-20)12-5-6-15-16(11-12)27-10-9-26-15;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-8,11H,9-10H2,(H,24,25);2*1-8H;
InChIKeyYNFCIOIDSATKNG-UHFFFAOYSA-N
MW767.82 g/mol
LogP8.38
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 59456372) has the molecular formula C41H30N8O2Ru and a molecular weight of 767.82 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium
PubChem CID59456372
Molecular FormulaC41H30N8O2Ru
Molecular Weight767.82 g/mol
Exact Mass768.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium
SMILES[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnc2c(c1)c1nc(-c3ccc4c(c3)OCCO4)[nH]c1c1cccnc12
InChIInChI=1S/C21H14N4O2.2C10H8N2.Ru/c1-3-13-17(22-7-1)18-14(4-2-8-23-18)20-19(13)24-21(25-20)12-5-6-15-16(11-12)27-10-9-26-15;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-8,11H,9-10H2,(H,24,25);2*1-8H;
InChIKeyYNFCIOIDSATKNG-UHFFFAOYSA-N
XLogP8.38
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.82
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 46206197
2-(4-ethoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 57396109
2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 90682043
2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 90682044
2-(4-propoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46866650
2-(4-propan-2-yloxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46866651
2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46866652
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylindol-4-yl)-1H-imidazo[4,5-c]pyridine
CID 172454381
2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 58250269
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46927868
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one
CID 159080391
4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine;6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 161753275

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium (CID 59456372) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium is [Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnc2c(c1)c1nc(-c3ccc4c(c3)OCCO4)[nH]c1c1cccnc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium?
The InChIKey is YNFCIOIDSATKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2.2C10H8N2.Ru/c1-3-13-17(22-7-1)18-14(4-2-8-23-18)20-19(13)24-21(25-20)12-5-6-15-16(11-12)27-10-9-26-15;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-8,11H,9-10H2,(H,24,25);2*1-8H;.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 767.82 g/mol, XLogP of 8.38, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 59456372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).