cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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

C43H54F6FeNO9P — CID 139255109

IUPACcyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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
SMILESCOc1ccc(C[NH2+]Cc2ccc[cH-]2)cc1.F[P-](F)(F)(F)(F)F.[Fe+2].c1cc[cH-]c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C14H16NO.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;1-16-14-8-6-13(7-9-14)11-15-10-12-4-2-3-5-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-8H,9-20H2;2-9,15H,10-11H2,1H3;1-5H;;/q;3*-1;+2/p+1
InChIKeyINPMVZGZPBBNIV-UHFFFAOYSA-O
MW929.71 g/mol
LogP9.45
Rot. Bonds5

About cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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-methoxyphenyl)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 139255109) has the molecular formula C43H54F6FeNO9P and a molecular weight of 929.71 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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 Namecyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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 CID139255109
Molecular FormulaC43H54F6FeNO9P
Molecular Weight929.71 g/mol
Exact Mass929.28
IUPAC Namecyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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
SMILESCOc1ccc(C[NH2+]Cc2ccc[cH-]2)cc1.F[P-](F)(F)(F)(F)F.[Fe+2].c1cc[cH-]c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C14H16NO.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;1-16-14-8-6-13(7-9-14)11-15-10-12-4-2-3-5-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-8H,9-20H2;2-9,15H,10-11H2,1H3;1-5H;;/q;3*-1;+2/p+1
InChIKeyINPMVZGZPBBNIV-UHFFFAOYSA-O
XLogP9.45
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.71
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 57390890
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CID 57390891
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57394405
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
CID 57401391
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]dodecane-1,12-diamine
CID 145954101
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylmethoxyphenyl)methanamine
CID 177381535
N-[[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]-1-phenylmethanamine
CID 16361040
N-benzyl-1-{4-[(4-fluorobenzyl)oxy]-3-methoxyphenyl}methanamine
CID 4721382
[2-[4-(3-Fluoro-benzyloxy)-3-methoxy-phenyl]-ethyl]-benzylamine
CID 59596857
N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 141030182
(3,5-Dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 71714308

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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-methoxyphenyl)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 139255109) is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccc(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-methoxyphenyl)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 INPMVZGZPBBNIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32O8.C14H16NO.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;1-16-14-8-6-13(7-9-14)11-15-10-12-4-2-3-5-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-8H,9-20H2;2-9,15H,10-11H2,1H3;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-methoxyphenyl)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-methoxyphenyl)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 929.71 g/mol, XLogP of 9.45, 5 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-methoxyphenyl)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 139255109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).