cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

C48H60F6FeNO9P — CID 139255110

About cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (PubChem CID 139255110) has the molecular formula C48H60F6FeNO9P and a molecular weight of 995.81 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
• PubChem CID: 139255110
• Molecular Formula: C48H60F6FeNO9P
• Molecular Weight: 995.81 g/mol
• Exact Mass: 995.33
• IUPAC Name: cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
• SMILES: C#CCCCCOc1ccc(C[NH2+]Cc2ccc[cH-]2)cc1.F[P-](F)(F)(F)(F)F.[Fe+2].c1cc[cH-]c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C24H32O8.C19H22NO.C5H5.F6P.Fe/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-2-3-4-7-14-21-19-12-10-18(11-13-19)16-20-15-17-8-5-6-9-17;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-8H,9-20H2;1,5-6,8-13,20H,3-4,7,14-16H2;1-5H;;/q;3*-1;+2/p+1
• InChIKey: WWAVWLOHAAYGCJ-UHFFFAOYSA-O
• XLogP: 10.62
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.81
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

The IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (CID 139255110) is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.

What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is C#CCCCCOc1ccc(C[NH2+]Cc2ccc[cH-]2)cc1.F[P-](F)(F)(F)(F)F.[Fe+2].c1cc[cH-]c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

The InChIKey is WWAVWLOHAAYGCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32O8.C19H22NO.C5H5.F6P.Fe/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-2-3-4-7-14-21-19-12-10-18(11-13-19)16-20-15-17-8-5-6-9-17;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-8H,9-20H2;1,5-6,8-13,20H,3-4,7,14-16H2;1-5H;;/q;3*-1;+2/p+1.

What are the key properties of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate has a molecular weight of 995.81 g/mol, XLogP of 10.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-hex-5-ynoxyphenyl)methyl]azanium;iron(2+);2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is sourced from PubChem (CID 139255110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).