2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate

C63H77N6O3PRuS3 — CID 161471504

IUPAC2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate
SMILESCCC.CCCCCCCCc1c(-c2cccs2)sc(-c2ccc(CCc3cc(C4=CCCC=N4)nc(-c4ccccn4)c3)s2)c1CCCCCCCC.O.OOPc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Ru]
InChIInChI=1S/C45H55N3S3.C15H12N3O2P.C3H8.H2O.Ru/c1-3-5-7-9-11-13-20-36-37(21-14-12-10-8-6-4-2)45(51-44(36)42-24-19-31-49-42)43-28-27-35(50-43)26-25-34-32-40(38-22-15-17-29-46-38)48-41(33-34)39-23-16-18-30-47-39;19-20-21-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13;1-3-2;;/h15,17,19,22-24,27-33H,3-14,16,18,20-21,25-26H2,1-2H3;1-10,19,21H;3H2,1-2H3;1H2;
InChIKeyWDDLZPHRRNWDLC-UHFFFAOYSA-N
MW1194.59 g/mol
LogP17.96
Rot. Bonds25

About 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate

2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate (PubChem CID 161471504) has the molecular formula C63H77N6O3PRuS3 and a molecular weight of 1194.59 g/mol. Its IUPAC name is 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate.

Molecular Properties

Compound Name2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate
PubChem CID161471504
Molecular FormulaC63H77N6O3PRuS3
Molecular Weight1194.59 g/mol
Exact Mass1194.40
IUPAC Name2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate
SMILESCCC.CCCCCCCCc1c(-c2cccs2)sc(-c2ccc(CCc3cc(C4=CCCC=N4)nc(-c4ccccn4)c3)s2)c1CCCCCCCC.O.OOPc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Ru]
InChIInChI=1S/C45H55N3S3.C15H12N3O2P.C3H8.H2O.Ru/c1-3-5-7-9-11-13-20-36-37(21-14-12-10-8-6-4-2)45(51-44(36)42-24-19-31-49-42)43-28-27-35(50-43)26-25-34-32-40(38-22-15-17-29-46-38)48-41(33-34)39-23-16-18-30-47-39;19-20-21-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13;1-3-2;;/h15,17,19,22-24,27-33H,3-14,16,18,20-21,25-26H2,1-2H3;1-10,19,21H;3H2,1-2H3;1H2;
InChIKeyWDDLZPHRRNWDLC-UHFFFAOYSA-N
XLogP17.96
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.59
LogP ≤ 517.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate with MolForge

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Related Compounds

4-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,6-dipyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)phosphonic acid;ruthenium
CID 59841640
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
2-(5-tridecylthiophen-2-yl)pyridine
CID 24787944
2-(3,4-dihydropyridin-6-yl)-4-methylsulfanyl-6-pyridin-2-ylpyridine
CID 142466565
2-(3,4-dihydropyridin-6-yl)-4-methylsulfanyl-6-pyridin-2-ylpyridine;ethane
CID 142466566
3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
4-(2,6-dipyridin-2-yl-4-pyridinyl)butan-1-ol
CID 15857587
2,3-bis(5-hexylthiophen-2-yl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 102394967
4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 58321391
4-hexyl-2-[5-(4-hexyl-2-thiophen-2-yl-1,3-thiazol-5-yl)thiophen-2-yl]-5-thiophen-2-yl-1,3-thiazole
CID 59297189
5-decyl-2-methylthieno[3,2-b]thiophene;2-methyl-5-[5-(5-octylthiophen-2-yl)thiophen-2-yl]thiophene;2-methylthiophene
CID 160895933
bis[5-[5-[bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-methylsilyl]thiophen-2-yl]thiophen-2-yl]-methyl-(5-thiophen-2-ylthiophen-2-yl)silane
CID 102519870

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate?
The IUPAC name of 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate (CID 161471504) is 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate.
What is the SMILES notation for 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate?
The canonical SMILES for 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate is CCC.CCCCCCCCc1c(-c2cccs2)sc(-c2ccc(CCc3cc(C4=CCCC=N4)nc(-c4ccccn4)c3)s2)c1CCCCCCCC.O.OOPc1cc(-c2ccccn2)nc(-c2ccccn2)c1.[Ru].
What is the InChIKey of 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate?
The InChIKey is WDDLZPHRRNWDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3S3.C15H12N3O2P.C3H8.H2O.Ru/c1-3-5-7-9-11-13-20-36-37(21-14-12-10-8-6-4-2)45(51-44(36)42-24-19-31-49-42)43-28-27-35(50-43)26-25-34-32-40(38-22-15-17-29-46-38)48-41(33-34)39-23-16-18-30-47-39;19-20-21-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13;1-3-2;;/h15,17,19,22-24,27-33H,3-14,16,18,20-21,25-26H2,1-2H3;1-10,19,21H;3H2,1-2H3;1H2;.
What are the key properties of 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate?
2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate has a molecular weight of 1194.59 g/mol, XLogP of 17.96, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydropyridin-6-yl)-4-[2-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl]-6-pyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)-hydroperoxyphosphane;propane;ruthenium;hydrate is sourced from PubChem (CID 161471504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).