tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)

C80H72Fe2N12+ — CID 139062815

IUPACtetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)
SMILESCN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.[Fe+2].[Fe+3]
InChIInChI=1S/4C20H18N3.2Fe/c4*1-22-17-11-5-3-9-15(17)21-16-10-4-6-12-18(16)23(2)20-14-8-7-13-19(20)22;;/h4*3-14H,1-2H3;;/q4*-1;+2;+3
InChIKeyPBQHKHGHAOOBPH-UHFFFAOYSA-N
MW1313.23 g/mol
LogP23.49
Rot. Bonds

About tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)

tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+) (PubChem CID 139062815) has the molecular formula C80H72Fe2N12+ and a molecular weight of 1313.23 g/mol. Its IUPAC name is tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+).

Molecular Properties

Compound Nametetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)
PubChem CID139062815
Molecular FormulaC80H72Fe2N12+
Molecular Weight1313.23 g/mol
Exact Mass1312.47
IUPAC Nametetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)
SMILESCN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.[Fe+2].[Fe+3]
InChIInChI=1S/4C20H18N3.2Fe/c4*1-22-17-11-5-3-9-15(17)21-16-10-4-6-12-18(16)23(2)20-14-8-7-13-19(20)22;;/h4*3-14H,1-2H3;;/q4*-1;+2;+3
InChIKeyPBQHKHGHAOOBPH-UHFFFAOYSA-N
XLogP23.49
TPSA82.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.23
LogP ≤ 523.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)?
The IUPAC name of tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+) (CID 139062815) is tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+).
What is the SMILES notation for tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)?
The canonical SMILES for tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+) is CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.CN1c2ccccc2[N-]c2ccccc2N(C)c2ccccc21.[Fe+2].[Fe+3].
What is the InChIKey of tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)?
The InChIKey is PBQHKHGHAOOBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H18N3.2Fe/c4*1-22-17-11-5-3-9-15(17)21-16-10-4-6-12-18(16)23(2)20-14-8-7-13-19(20)22;;/h4*3-14H,1-2H3;;/q4*-1;+2;+3.
What are the key properties of tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+)?
tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+) has a molecular weight of 1313.23 g/mol, XLogP of 23.49, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,9-dimethyl-2,9-diaza-16-azanidatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene);iron(2+);iron(3+) is sourced from PubChem (CID 139062815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).