bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))

C34H32Fe2N2O2 — CID 159682093

IUPACbis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))
SMILESOC(Cc1ccnc(-c2cc(CC(O)c3ccc[cH-]3)ccn2)c1)c1ccc[cH-]1.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C24H22N2O2.2C5H5.2Fe/c27-23(19-5-1-2-6-19)15-17-9-11-25-21(13-17)22-14-18(10-12-26-22)16-24(28)20-7-3-4-8-20;2*1-2-4-5-3-1;;/h1-14,23-24,27-28H,15-16H2;2*1-5H;;/q-2;2*-1;2*+2
InChIKeyMVIFQLMWSHWXDK-UHFFFAOYSA-N
MW612.33 g/mol
LogP6.94
Rot. Bonds7

About bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))

bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+)) (PubChem CID 159682093) has the molecular formula C34H32Fe2N2O2 and a molecular weight of 612.33 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+)).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))
PubChem CID159682093
Molecular FormulaC34H32Fe2N2O2
Molecular Weight612.33 g/mol
Exact Mass612.12
IUPAC Namebis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))
SMILESOC(Cc1ccnc(-c2cc(CC(O)c3ccc[cH-]3)ccn2)c1)c1ccc[cH-]1.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C24H22N2O2.2C5H5.2Fe/c27-23(19-5-1-2-6-19)15-17-9-11-25-21(13-17)22-14-18(10-12-26-22)16-24(28)20-7-3-4-8-20;2*1-2-4-5-3-1;;/h1-14,23-24,27-28H,15-16H2;2*1-5H;;/q-2;2*-1;2*+2
InChIKeyMVIFQLMWSHWXDK-UHFFFAOYSA-N
XLogP6.94
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.33
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))?
The IUPAC name of bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+)) (CID 159682093) is bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+)).
What is the SMILES notation for bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))?
The canonical SMILES for bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+)) is OC(Cc1ccnc(-c2cc(CC(O)c3ccc[cH-]3)ccn2)c1)c1ccc[cH-]1.[Fe+2].[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))?
The InChIKey is MVIFQLMWSHWXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2.2C5H5.2Fe/c27-23(19-5-1-2-6-19)15-17-9-11-25-21(13-17)22-14-18(10-12-26-22)16-24(28)20-7-3-4-8-20;2*1-2-4-5-3-1;;/h1-14,23-24,27-28H,15-16H2;2*1-5H;;/q-2;2*-1;2*+2.
What are the key properties of bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+))?
bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+)) has a molecular weight of 612.33 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);1-cyclopenta-1,3-dien-1-yl-2-[2-[4-(2-cyclopenta-1,3-dien-1-yl-2-hydroxyethyl)-2-pyridinyl]-4-pyridinyl]ethanol;bis(iron(2+)) is sourced from PubChem (CID 159682093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).