cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)

C31H26FeN2 — CID 154585361

IUPACcyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)
SMILESCc1cc(C)c(-c2ccc3ccc4ccc(-[c-]5cccc5)nc4c3n2)c(C)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C26H21N2.C5H5.Fe/c1-16-14-17(2)24(18(3)15-16)23-13-11-21-9-8-20-10-12-22(19-6-4-5-7-19)27-25(20)26(21)28-23;1-2-4-5-3-1;/h4-15H,1-3H3;1-5H;/q2*-1;+2
InChIKeyOKKVSKUBFLHTSM-UHFFFAOYSA-N
MW482.41 g/mol
LogP8.16
Rot. Bonds2

About cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)

cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+) (PubChem CID 154585361) has the molecular formula C31H26FeN2 and a molecular weight of 482.41 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)
PubChem CID154585361
Molecular FormulaC31H26FeN2
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)
SMILESCc1cc(C)c(-c2ccc3ccc4ccc(-[c-]5cccc5)nc4c3n2)c(C)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C26H21N2.C5H5.Fe/c1-16-14-17(2)24(18(3)15-16)23-13-11-21-9-8-20-10-12-22(19-6-4-5-7-19)27-25(20)26(21)28-23;1-2-4-5-3-1;/h4-15H,1-3H3;1-5H;/q2*-1;+2
InChIKeyOKKVSKUBFLHTSM-UHFFFAOYSA-N
XLogP8.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+) (CID 154585361) is cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+) is Cc1cc(C)c(-c2ccc3ccc4ccc(-[c-]5cccc5)nc4c3n2)c(C)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)?
The InChIKey is OKKVSKUBFLHTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2.C5H5.Fe/c1-16-14-17(2)24(18(3)15-16)23-13-11-21-9-8-20-10-12-22(19-6-4-5-7-19)27-25(20)26(21)28-23;1-2-4-5-3-1;/h4-15H,1-3H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+)?
cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+) has a molecular weight of 482.41 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline;iron(2+) is sourced from PubChem (CID 154585361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).