bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene

C40H30IrN5 — CID 171043159

IUPACbis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene
SMILESCC12C3CC4=CC1C(c1[c-]cccc1)=NC=C4C2C3.[Ir+3].[c-]1cccc2ccn3ccnc3c12.[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C18H16N.2C11H7N2.Ir/c1-18-13-7-12-8-16(18)17(11-5-3-2-4-6-11)19-10-14(12)15(18)9-13;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-5,8,10,13,15-16H,7,9H2,1H3;2*1-3,5-8H;/q3*-1;+3
InChIKeyXGVLAPJBIYDCFK-UHFFFAOYSA-N
MW772.93 g/mol
LogP8.35
Rot. Bonds1

About bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene

bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene (PubChem CID 171043159) has the molecular formula C40H30IrN5 and a molecular weight of 772.93 g/mol. Its IUPAC name is bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene.

Molecular Properties

Compound Namebis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene
PubChem CID171043159
Molecular FormulaC40H30IrN5
Molecular Weight772.93 g/mol
Exact Mass773.21
IUPAC Namebis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene
SMILESCC12C3CC4=CC1C(c1[c-]cccc1)=NC=C4C2C3.[Ir+3].[c-]1cccc2ccn3ccnc3c12.[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C18H16N.2C11H7N2.Ir/c1-18-13-7-12-8-16(18)17(11-5-3-2-4-6-11)19-10-14(12)15(18)9-13;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-5,8,10,13,15-16H,7,9H2,1H3;2*1-3,5-8H;/q3*-1;+3
InChIKeyXGVLAPJBIYDCFK-UHFFFAOYSA-N
XLogP8.35
TPSA46.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene?
The IUPAC name of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene (CID 171043159) is bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene.
What is the SMILES notation for bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene?
The canonical SMILES for bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene is CC12C3CC4=CC1C(c1[c-]cccc1)=NC=C4C2C3.[Ir+3].[c-]1cccc2ccn3ccnc3c12.[c-]1cccc2ccn3ccnc3c12.
What is the InChIKey of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene?
The InChIKey is XGVLAPJBIYDCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.2C11H7N2.Ir/c1-18-13-7-12-8-16(18)17(11-5-3-2-4-6-11)19-10-14(12)15(18)9-13;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-5,8,10,13,15-16H,7,9H2,1H3;2*1-3,5-8H;/q3*-1;+3.
What are the key properties of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene?
bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene has a molecular weight of 772.93 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene is sourced from PubChem (CID 171043159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).