iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)

C42H66FeN10 — CID 173038888

IUPACiron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.[Fe].c1ccncc1.c1ccncc1
InChIInChI=1S/C32H56N8.2C5H5N.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-2-4-6-5-3-1;/h17-40H,1-16H2;2*1-5H;
InChIKeyLMIHSMWBMUPVTN-UHFFFAOYSA-N
MW766.90 g/mol
LogP4.77
Rot. Bonds

About iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)

iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine) (PubChem CID 173038888) has the molecular formula C42H66FeN10 and a molecular weight of 766.90 g/mol. Its IUPAC name is iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine).

Molecular Properties

Compound Nameiron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)
PubChem CID173038888
Molecular FormulaC42H66FeN10
Molecular Weight766.90 g/mol
Exact Mass766.48
IUPAC Nameiron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.[Fe].c1ccncc1.c1ccncc1
InChIInChI=1S/C32H56N8.2C5H5N.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-2-4-6-5-3-1;/h17-40H,1-16H2;2*1-5H;
InChIKeyLMIHSMWBMUPVTN-UHFFFAOYSA-N
XLogP4.77
TPSA122.02 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 54.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)?
The IUPAC name of iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine) (CID 173038888) is iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine).
What is the SMILES notation for iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)?
The canonical SMILES for iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine) is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.[Fe].c1ccncc1.c1ccncc1.
What is the InChIKey of iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)?
The InChIKey is LMIHSMWBMUPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.2C5H5N.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-2-4-6-5-3-1;/h17-40H,1-16H2;2*1-5H;.
What are the key properties of iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine)?
iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine) has a molecular weight of 766.90 g/mol, XLogP of 4.77, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;bis(pyridine) is sourced from PubChem (CID 173038888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).