bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene

C42H30Fe3-10 — CID 173033136

IUPACbis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene
SMILESC(#C[c-]1cccc1)c1cc(C#C[c-]2cccc2)cc(C#C[c-]2cccc2)c1.[Fe].[Fe].[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C27H15.3C5H5.3Fe/c1-2-8-22(7-1)13-16-25-19-26(17-14-23-9-3-4-10-23)21-27(20-25)18-15-24-11-5-6-12-24;3*1-2-4-5-3-1;;;/h1-12,19-21H;3*1-5H;;;/q-3;-5;2*-1;;;
InChIKeyVQVYGSCPFWWLAL-UHFFFAOYSA-N
MW702.24 g/mol
LogP9.25
Rot. Bonds

About bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene

bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene (PubChem CID 173033136) has the molecular formula C42H30Fe3-10 and a molecular weight of 702.24 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene
PubChem CID173033136
Molecular FormulaC42H30Fe3-10
Molecular Weight702.24 g/mol
Exact Mass702.05
IUPAC Namebis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene
SMILESC(#C[c-]1cccc1)c1cc(C#C[c-]2cccc2)cc(C#C[c-]2cccc2)c1.[Fe].[Fe].[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C27H15.3C5H5.3Fe/c1-2-8-22(7-1)13-16-25-19-26(17-14-23-9-3-4-10-23)21-27(20-25)18-15-24-11-5-6-12-24;3*1-2-4-5-3-1;;;/h1-12,19-21H;3*1-5H;;;/q-3;-5;2*-1;;;
InChIKeyVQVYGSCPFWWLAL-UHFFFAOYSA-N
XLogP9.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.24
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene?
The IUPAC name of bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene (CID 173033136) is bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene.
What is the SMILES notation for bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene?
The canonical SMILES for bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene is C(#C[c-]1cccc1)c1cc(C#C[c-]2cccc2)cc(C#C[c-]2cccc2)c1.[Fe].[Fe].[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene?
The InChIKey is VQVYGSCPFWWLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15.3C5H5.3Fe/c1-2-8-22(7-1)13-16-25-19-26(17-14-23-9-3-4-10-23)21-27(20-25)18-15-24-11-5-6-12-24;3*1-2-4-5-3-1;;;/h1-12,19-21H;3*1-5H;;;/q-3;-5;2*-1;;;.
What are the key properties of bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene?
bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene has a molecular weight of 702.24 g/mol, XLogP of 9.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene is sourced from PubChem (CID 173033136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).