iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)

C54H51FeN9+3 — CID 175883888

IUPACiron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)
SMILESCc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.Cc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.Cc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.[Fe+3]
InChIInChI=1S/3C18H17N3.Fe/c3*1-14-4-10-20-17(12-14)18-13-16(7-11-21-18)3-2-15-5-8-19-9-6-15;/h3*4-13H,2-3H2,1H3;/q;;;+3
InChIKeyNFHQCKOVDVVEEF-UHFFFAOYSA-N
MW881.91 g/mol
LogP10.89
Rot. Bonds12

About iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)

iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 175883888) has the molecular formula C54H51FeN9+3 and a molecular weight of 881.91 g/mol. Its IUPAC name is iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Nameiron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID175883888
Molecular FormulaC54H51FeN9+3
Molecular Weight881.91 g/mol
Exact Mass881.36
IUPAC Nameiron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)
SMILESCc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.Cc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.Cc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.[Fe+3]
InChIInChI=1S/3C18H17N3.Fe/c3*1-14-4-10-20-17(12-14)18-13-16(7-11-21-18)3-2-15-5-8-19-9-6-15;/h3*4-13H,2-3H2,1H3;/q;;;+3
InChIKeyNFHQCKOVDVVEEF-UHFFFAOYSA-N
XLogP10.89
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.91
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine) (CID 175883888) is iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine) is Cc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.Cc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.Cc1ccnc(-c2cc(CCc3ccncc3)ccn2)c1.[Fe+3].
What is the InChIKey of iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is NFHQCKOVDVVEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H17N3.Fe/c3*1-14-4-10-20-17(12-14)18-13-16(7-11-21-18)3-2-15-5-8-19-9-6-15;/h3*4-13H,2-3H2,1H3;/q;;;+3.
What are the key properties of iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)?
iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 881.91 g/mol, XLogP of 10.89, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 175883888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).