4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium

C20H24N2Ru — CID 58161913

IUPAC4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium
SMILESCCC(C)c1ccnc2c1ccc1c(C(C)CC)ccnc12.[Ru]
InChIInChI=1S/C20H24N2.Ru/c1-5-13(3)15-9-11-21-19-17(15)7-8-18-16(14(4)6-2)10-12-22-20(18)19;/h7-14H,5-6H2,1-4H3;
InChIKeyPTQVTEJVGZGBHL-UHFFFAOYSA-N
MW393.50 g/mol
LogP5.81
Rot. Bonds4

About 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium

4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium (PubChem CID 58161913) has the molecular formula C20H24N2Ru and a molecular weight of 393.50 g/mol. Its IUPAC name is 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium.

Molecular Properties

Compound Name4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium
PubChem CID58161913
Molecular FormulaC20H24N2Ru
Molecular Weight393.50 g/mol
Exact Mass394.10
IUPAC Name4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium
SMILESCCC(C)c1ccnc2c1ccc1c(C(C)CC)ccnc12.[Ru]
InChIInChI=1S/C20H24N2.Ru/c1-5-13(3)15-9-11-21-19-17(15)7-8-18-16(14(4)6-2)10-12-22-20(18)19;/h7-14H,5-6H2,1-4H3;
InChIKeyPTQVTEJVGZGBHL-UHFFFAOYSA-N
XLogP5.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-butan-2-ylquinoxaline
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7-butan-2-yl-1H-imidazo[4,5-b]pyridine;molecular hydrogen
CID 144881517
5-butan-2-yl-8-propan-2-ylquinazoline
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3-butan-2-yl-2-methoxypyridine
CID 130368185
4-butan-2-yl-3-methylpyridine
CID 66641815
4-butan-2-ylpyridine-2,3-dicarboxamide
CID 67796914
7-butan-2-yl-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridine
CID 170960607
7-chloro-4-(5-ethylheptan-2-yl)quinoline
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3-butan-2-ylperylene
CID 22974645

Frequently Asked Questions

What is the IUPAC name of 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium?
The IUPAC name of 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium (CID 58161913) is 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium.
What is the SMILES notation for 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium?
The canonical SMILES for 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium is CCC(C)c1ccnc2c1ccc1c(C(C)CC)ccnc12.[Ru].
What is the InChIKey of 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium?
The InChIKey is PTQVTEJVGZGBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2.Ru/c1-5-13(3)15-9-11-21-19-17(15)7-8-18-16(14(4)6-2)10-12-22-20(18)19;/h7-14H,5-6H2,1-4H3;.
What are the key properties of 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium?
4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium has a molecular weight of 393.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(butan-2-yl)-1,10-phenanthroline;ruthenium is sourced from PubChem (CID 58161913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).