2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)

C60H51IrN6 — CID 58058987

IUPAC2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)
SMILESCc1ccccc1-n1ccnc1-c1[c-]cc(CCc2cc(CCc3c[c-]c(-c4nccn4-c4ccccc4C)cc3)cc(CCc3c[c-]c(-c4nccn4-c4ccccc4C)cc3)c2)cc1.[Ir+3]
InChIInChI=1S/C60H51N6.Ir/c1-43-10-4-7-13-55(43)64-37-34-61-58(64)52-28-22-46(23-29-52)16-19-49-40-50(20-17-47-24-30-53(31-25-47)59-62-35-38-65(59)56-14-8-5-11-44(56)2)42-51(41-49)21-18-48-26-32-54(33-27-48)60-63-36-39-66(60)57-15-9-6-12-45(57)3;/h4-15,22-28,30,32,34-42H,16-21H2,1-3H3;/q-3;+3
InChIKeyIEKZPSZWRCBUDY-UHFFFAOYSA-N
MW1048.33 g/mol
LogP12.92
Rot. Bonds15

About 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)

2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+) (PubChem CID 58058987) has the molecular formula C60H51IrN6 and a molecular weight of 1048.33 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)
PubChem CID58058987
Molecular FormulaC60H51IrN6
Molecular Weight1048.33 g/mol
Exact Mass1048.38
IUPAC Name2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)
SMILESCc1ccccc1-n1ccnc1-c1[c-]cc(CCc2cc(CCc3c[c-]c(-c4nccn4-c4ccccc4C)cc3)cc(CCc3c[c-]c(-c4nccn4-c4ccccc4C)cc3)c2)cc1.[Ir+3]
InChIInChI=1S/C60H51N6.Ir/c1-43-10-4-7-13-55(43)64-37-34-61-58(64)52-28-22-46(23-29-52)16-19-49-40-50(20-17-47-24-30-53(31-25-47)59-62-35-38-65(59)56-14-8-5-11-44(56)2)42-51(41-49)21-18-48-26-32-54(33-27-48)60-63-36-39-66(60)57-15-9-6-12-45(57)3;/h4-15,22-28,30,32,34-42H,16-21H2,1-3H3;/q-3;+3
InChIKeyIEKZPSZWRCBUDY-UHFFFAOYSA-N
XLogP12.92
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.33
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)?
The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+) (CID 58058987) is 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+).
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+) is Cc1ccccc1-n1ccnc1-c1[c-]cc(CCc2cc(CCc3c[c-]c(-c4nccn4-c4ccccc4C)cc3)cc(CCc3c[c-]c(-c4nccn4-c4ccccc4C)cc3)c2)cc1.[Ir+3].
What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)?
The InChIKey is IEKZPSZWRCBUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51N6.Ir/c1-43-10-4-7-13-55(43)64-37-34-61-58(64)52-28-22-46(23-29-52)16-19-49-40-50(20-17-47-24-30-53(31-25-47)59-62-35-38-65(59)56-14-8-5-11-44(56)2)42-51(41-49)21-18-48-26-32-54(33-27-48)60-63-36-39-66(60)57-15-9-6-12-45(57)3;/h4-15,22-28,30,32,34-42H,16-21H2,1-3H3;/q-3;+3.
What are the key properties of 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+)?
2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+) has a molecular weight of 1048.33 g/mol, XLogP of 12.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-1-(2-methylphenyl)imidazole;iridium(3+) is sourced from PubChem (CID 58058987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).