iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride

C45H53ClFeN6O — CID 15973454

IUPACiron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride
SMILESCCC1=C(CC)c2cc3nc(oc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[Cl-].[Fe+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C35H43N4O.2C5H5N.ClH.Fe/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30;2*1-2-4-6-5-3-1;;/h17-19H,9-16H2,1-8H3;2*1-5H;1H;/q-1;;;;+2/p-1/b28-17-,31-19-,32-18-;;;;
InChIKeyWKWKSKVYFVONOI-GQPJIJGCSA-M
MW785.26 g/mol
LogP8.81
Rot. Bonds8

About iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride

iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride (PubChem CID 15973454) has the molecular formula C45H53ClFeN6O and a molecular weight of 785.26 g/mol. Its IUPAC name is iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride.

Molecular Properties

Compound Nameiron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride
PubChem CID15973454
Molecular FormulaC45H53ClFeN6O
Molecular Weight785.26 g/mol
Exact Mass784.33
IUPAC Nameiron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride
SMILESCCC1=C(CC)c2cc3nc(oc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[Cl-].[Fe+2].c1ccncc1.c1ccncc1
InChIInChI=1S/C35H43N4O.2C5H5N.ClH.Fe/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30;2*1-2-4-6-5-3-1;;/h17-19H,9-16H2,1-8H3;2*1-5H;1H;/q-1;;;;+2/p-1/b28-17-,31-19-,32-18-;;;;
InChIKeyWKWKSKVYFVONOI-GQPJIJGCSA-M
XLogP8.81
TPSA91.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.26
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride?
The IUPAC name of iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride (CID 15973454) is iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride.
What is the SMILES notation for iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride?
The canonical SMILES for iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride is CCC1=C(CC)c2cc3nc(oc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[Cl-].[Fe+2].c1ccncc1.c1ccncc1.
What is the InChIKey of iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride?
The InChIKey is WKWKSKVYFVONOI-GQPJIJGCSA-M. The full InChI is InChI=1S/C35H43N4O.2C5H5N.ClH.Fe/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30;2*1-2-4-6-5-3-1;;/h17-19H,9-16H2,1-8H3;2*1-5H;1H;/q-1;;;;+2/p-1/b28-17-,31-19-,32-18-;;;;.
What are the key properties of iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride?
iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride has a molecular weight of 785.26 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride is sourced from PubChem (CID 15973454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).