17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium

C15H9IrN2- — CID 58239345

IUPAC17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium
SMILES[Ir].c1ccc2c(c1)c1cccnc1c1[n-]ccc21
InChIInChI=1S/C15H9N2.Ir/c1-2-5-11-10(4-1)12-6-3-8-16-14(12)15-13(11)7-9-17-15;/h1-9H;/q-1;
InChIKeyUBPDBODYBBTUEK-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.50
Rot. Bonds

About 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium

17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium (PubChem CID 58239345) has the molecular formula C15H9IrN2- and a molecular weight of 409.47 g/mol. Its IUPAC name is 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium.

Molecular Properties

Compound Name17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium
PubChem CID58239345
Molecular FormulaC15H9IrN2-
Molecular Weight409.47 g/mol
Exact Mass410.04
IUPAC Name17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium
SMILES[Ir].c1ccc2c(c1)c1cccnc1c1[n-]ccc21
InChIInChI=1S/C15H9N2.Ir/c1-2-5-11-10(4-1)12-6-3-8-16-14(12)15-13(11)7-9-17-15;/h1-9H;/q-1;
InChIKeyUBPDBODYBBTUEK-UHFFFAOYSA-N
XLogP3.50
TPSA26.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium?
The IUPAC name of 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium (CID 58239345) is 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium.
What is the SMILES notation for 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium?
The canonical SMILES for 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium is [Ir].c1ccc2c(c1)c1cccnc1c1[n-]ccc21.
What is the InChIKey of 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium?
The InChIKey is UBPDBODYBBTUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N2.Ir/c1-2-5-11-10(4-1)12-6-3-8-16-14(12)15-13(11)7-9-17-15;/h1-9H;/q-1;.
What are the key properties of 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium?
17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium has a molecular weight of 409.47 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-aza-3-azanidatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;iridium is sourced from PubChem (CID 58239345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).