N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium

C44H41N7ORu — CID 5289251

IUPACN,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCN(C)c1cccc(OCCCCc2ccnc3c2ccc2cccnc23)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H25N3O.2C10H8N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h5-6,8-15,17H,3-4,7,16H2,1-2H3;2*1-8H;
InChIKeyGCVFCUPRTZORNH-UHFFFAOYSA-N
MW784.93 g/mol
LogP9.54
Rot. Bonds9

About N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium

N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 5289251) has the molecular formula C44H41N7ORu and a molecular weight of 784.93 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
PubChem CID5289251
Molecular FormulaC44H41N7ORu
Molecular Weight784.93 g/mol
Exact Mass785.24
IUPAC NameN,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCN(C)c1cccc(OCCCCc2ccnc3c2ccc2cccnc23)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H25N3O.2C10H8N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h5-6,8-15,17H,3-4,7,16H2,1-2H3;2*1-8H;
InChIKeyGCVFCUPRTZORNH-UHFFFAOYSA-N
XLogP9.54
TPSA89.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.93
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium?
The IUPAC name of N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium (CID 5289251) is N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium.
What is the SMILES notation for N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium?
The canonical SMILES for N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium is CN(C)c1cccc(OCCCCc2ccnc3c2ccc2cccnc23)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium?
The InChIKey is GCVFCUPRTZORNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O.2C10H8N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h5-6,8-15,17H,3-4,7,16H2,1-2H3;2*1-8H;.
What are the key properties of N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium?
N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 784.93 g/mol, XLogP of 9.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 5289251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).