iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide

C37H32IrN4O-2 — CID 59359324

IUPACiridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCCC(C)COc1ccc2c(c1)c1ccc[c-]c1c1nc(C)cn21.Cc1cn2c3ccccc3c3ccc[c-]c3c2n1.[Ir]
InChIInChI=1S/C21H21N2O.C16H11N2.Ir/c1-4-14(2)13-24-16-9-10-20-19(11-16)17-7-5-6-8-18(17)21-22-15(3)12-23(20)21;1-11-10-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(18)17-11;/h5-7,9-12,14H,4,13H2,1-3H3;2-7,9-10H,1H3;/q2*-1;
InChIKeyKZXDNHSHAFYLKQ-UHFFFAOYSA-N
MW740.91 g/mol
LogP8.92
Rot. Bonds4

About iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide

iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 59359324) has the molecular formula C37H32IrN4O-2 and a molecular weight of 740.91 g/mol. Its IUPAC name is iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide.

Molecular Properties

Compound Nameiridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide
PubChem CID59359324
Molecular FormulaC37H32IrN4O-2
Molecular Weight740.91 g/mol
Exact Mass741.22
IUPAC Nameiridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCCC(C)COc1ccc2c(c1)c1ccc[c-]c1c1nc(C)cn21.Cc1cn2c3ccccc3c3ccc[c-]c3c2n1.[Ir]
InChIInChI=1S/C21H21N2O.C16H11N2.Ir/c1-4-14(2)13-24-16-9-10-20-19(11-16)17-7-5-6-8-18(17)21-22-15(3)12-23(20)21;1-11-10-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(18)17-11;/h5-7,9-12,14H,4,13H2,1-3H3;2-7,9-10H,1H3;/q2*-1;
InChIKeyKZXDNHSHAFYLKQ-UHFFFAOYSA-N
XLogP8.92
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The IUPAC name of iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide (CID 59359324) is iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide.
What is the SMILES notation for iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The canonical SMILES for iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide is CCC(C)COc1ccc2c(c1)c1ccc[c-]c1c1nc(C)cn21.Cc1cn2c3ccccc3c3ccc[c-]c3c2n1.[Ir].
What is the InChIKey of iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The InChIKey is KZXDNHSHAFYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O.C16H11N2.Ir/c1-4-14(2)13-24-16-9-10-20-19(11-16)17-7-5-6-8-18(17)21-22-15(3)12-23(20)21;1-11-10-18-15-9-5-4-7-13(15)12-6-2-3-8-14(12)16(18)17-11;/h5-7,9-12,14H,4,13H2,1-3H3;2-7,9-10H,1H3;/q2*-1;.
What are the key properties of iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide?
iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide has a molecular weight of 740.91 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-methyl-7-(2-methylbutoxy)-12H-imidazo[1,2-f]phenanthridin-12-ide is sourced from PubChem (CID 59359324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).