[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)

C33H26BrFeN3O — CID 139220282

IUPAC[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)
SMILESOC(c1ccc[cH-]1)(c1cn(Cc2ccc(Br)cc2)nn1)C1c2ccccc2-c2ccccc21.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C28H21BrN3O.C5H5.Fe/c29-21-15-13-19(14-16-21)17-32-18-26(30-31-32)28(33,20-7-1-2-8-20)27-24-11-5-3-9-22(24)23-10-4-6-12-25(23)27;1-2-4-5-3-1;/h1-16,18,27,33H,17H2;1-5H;/q2*-1;+2
InChIKeyUZHOFVKEBUTGJS-UHFFFAOYSA-N
MW616.34 g/mol
LogP7.26
Rot. Bonds5

About [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)

[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139220282) has the molecular formula C33H26BrFeN3O and a molecular weight of 616.34 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)
PubChem CID139220282
Molecular FormulaC33H26BrFeN3O
Molecular Weight616.34 g/mol
Exact Mass615.06
IUPAC Name[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)
SMILESOC(c1ccc[cH-]1)(c1cn(Cc2ccc(Br)cc2)nn1)C1c2ccccc2-c2ccccc21.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C28H21BrN3O.C5H5.Fe/c29-21-15-13-19(14-16-21)17-32-18-26(30-31-32)28(33,20-7-1-2-8-20)27-24-11-5-3-9-22(24)23-10-4-6-12-25(23)27;1-2-4-5-3-1;/h1-16,18,27,33H,17H2;1-5H;/q2*-1;+2
InChIKeyUZHOFVKEBUTGJS-UHFFFAOYSA-N
XLogP7.26
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.34
LogP ≤ 57.26
H-Bond Donors ≤ 51
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 [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+) (CID 139220282) is [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+) is OC(c1ccc[cH-]1)(c1cn(Cc2ccc(Br)cc2)nn1)C1c2ccccc2-c2ccccc21.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is UZHOFVKEBUTGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN3O.C5H5.Fe/c29-21-15-13-19(14-16-21)17-32-18-26(30-31-32)28(33,20-7-1-2-8-20)27-24-11-5-3-9-22(24)23-10-4-6-12-25(23)27;1-2-4-5-3-1;/h1-16,18,27,33H,17H2;1-5H;/q2*-1;+2.
What are the key properties of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)?
[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 616.34 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139220282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).