iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

C13H7IrN4- — CID 58239349

IUPACiridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILES[Ir].c1ccc2c(c1)c1cccnc1c1[n-]nnc21
InChIInChI=1S/C13H7N4.Ir/c1-2-5-10-8(4-1)9-6-3-7-14-11(9)13-12(10)15-17-16-13;/h1-7H;/q-1;
InChIKeyORNIHGJMRYJPPV-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.29
Rot. Bonds

About iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (PubChem CID 58239349) has the molecular formula C13H7IrN4- and a molecular weight of 411.44 g/mol. Its IUPAC name is iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Nameiridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
PubChem CID58239349
Molecular FormulaC13H7IrN4-
Molecular Weight411.44 g/mol
Exact Mass412.03
IUPAC Nameiridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILES[Ir].c1ccc2c(c1)c1cccnc1c1[n-]nnc21
InChIInChI=1S/C13H7N4.Ir/c1-2-5-10-8(4-1)9-6-3-7-14-11(9)13-12(10)15-17-16-13;/h1-7H;/q-1;
InChIKeyORNIHGJMRYJPPV-UHFFFAOYSA-N
XLogP2.29
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The IUPAC name of iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (CID 58239349) is iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.
What is the SMILES notation for iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The canonical SMILES for iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is [Ir].c1ccc2c(c1)c1cccnc1c1[n-]nnc21.
What is the InChIKey of iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The InChIKey is ORNIHGJMRYJPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N4.Ir/c1-2-5-10-8(4-1)9-6-3-7-14-11(9)13-12(10)15-17-16-13;/h1-7H;/q-1;.
What are the key properties of iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene has a molecular weight of 411.44 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3,4,8-triaza-5-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is sourced from PubChem (CID 58239349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).