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)

C45H53FeN6O+ — CID 3081605

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)

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) (PubChem CID 3081605) has the molecular formula C45H53FeN6O+ and a molecular weight of 749.81 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 3081605
• Molecular Formula: C45H53FeN6O+
• Molecular Weight: 749.81 g/mol
• Exact Mass: 749.36
• IUPAC Name: 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)
• SMILES: CCC1=C(CC)c2cc3nc(oc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[Fe+2].c1ccncc1.c1ccncc1
• InChI: InChI=1S/C35H43N4O.2C5H5N.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;/q-1;;;+2/b28-17-,31-19-,32-18-
• InChIKey: LQYBKMOQYKFLMN-GUHSLIDZSA-N
• XLogP: 11.80
• TPSA: 91.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.81
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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)?

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) (CID 3081605) 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).

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)?

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) is CCC1=C(CC)c2cc3nc(oc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[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)?

The InChIKey is LQYBKMOQYKFLMN-GUHSLIDZSA-N. The full InChI is InChI=1S/C35H43N4O.2C5H5N.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;/q-1;;;+2/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)?

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) has a molecular weight of 749.81 g/mol, XLogP of 11.80, 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) is sourced from PubChem (CID 3081605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).