1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)

C90H87IrN6 — CID 58059154

IUPAC1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)
SMILESCC(C)c1cc(-c2ccccc2)cc(CCCCc2cc(CCCCc3cc(-c4ccccc4)cc(C(C)C)c3-n3ccnc3-c3[c-]cccc3)cc(CCCCc3cc(-c4ccccc4)cc(C(C)C)c3-n3ccnc3-c3[c-]cccc3)c2)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C90H87N6.Ir/c1-64(2)82-61-79(70-34-13-7-14-35-70)58-76(85(82)94-52-49-91-88(94)73-40-19-10-20-41-73)46-28-25-31-67-55-68(32-26-29-47-77-59-80(71-36-15-8-16-37-71)62-83(65(3)4)86(77)95-53-50-92-89(95)74-42-21-11-22-43-74)57-69(56-67)33-27-30-48-78-60-81(72-38-17-9-18-39-72)63-84(66(5)6)87(78)96-54-51-93-90(96)75-44-23-12-24-45-75;/h7-24,34-40,42,44,49-66H,25-33,46-48H2,1-6H3;/q-3;+3
InChIKeySTLJZRWQYAJVLV-UHFFFAOYSA-N
MW1444.94 g/mol
LogP22.71
Rot. Bonds27

About 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)

1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+) (PubChem CID 58059154) has the molecular formula C90H87IrN6 and a molecular weight of 1444.94 g/mol. Its IUPAC name is 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+).

Molecular Properties

Compound Name1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)
PubChem CID58059154
Molecular FormulaC90H87IrN6
Molecular Weight1444.94 g/mol
Exact Mass1444.66
IUPAC Name1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)
SMILESCC(C)c1cc(-c2ccccc2)cc(CCCCc2cc(CCCCc3cc(-c4ccccc4)cc(C(C)C)c3-n3ccnc3-c3[c-]cccc3)cc(CCCCc3cc(-c4ccccc4)cc(C(C)C)c3-n3ccnc3-c3[c-]cccc3)c2)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C90H87N6.Ir/c1-64(2)82-61-79(70-34-13-7-14-35-70)58-76(85(82)94-52-49-91-88(94)73-40-19-10-20-41-73)46-28-25-31-67-55-68(32-26-29-47-77-59-80(71-36-15-8-16-37-71)62-83(65(3)4)86(77)95-53-50-92-89(95)74-42-21-11-22-43-74)57-69(56-67)33-27-30-48-78-60-81(72-38-17-9-18-39-72)63-84(66(5)6)87(78)96-54-51-93-90(96)75-44-23-12-24-45-75;/h7-24,34-40,42,44,49-66H,25-33,46-48H2,1-6H3;/q-3;+3
InChIKeySTLJZRWQYAJVLV-UHFFFAOYSA-N
XLogP22.71
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.94
LogP ≤ 522.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)?
The IUPAC name of 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+) (CID 58059154) is 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+).
What is the SMILES notation for 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)?
The canonical SMILES for 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+) is CC(C)c1cc(-c2ccccc2)cc(CCCCc2cc(CCCCc3cc(-c4ccccc4)cc(C(C)C)c3-n3ccnc3-c3[c-]cccc3)cc(CCCCc3cc(-c4ccccc4)cc(C(C)C)c3-n3ccnc3-c3[c-]cccc3)c2)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)?
The InChIKey is STLJZRWQYAJVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H87N6.Ir/c1-64(2)82-61-79(70-34-13-7-14-35-70)58-76(85(82)94-52-49-91-88(94)73-40-19-10-20-41-73)46-28-25-31-67-55-68(32-26-29-47-77-59-80(71-36-15-8-16-37-71)62-83(65(3)4)86(77)95-53-50-92-89(95)74-42-21-11-22-43-74)57-69(56-67)33-27-30-48-78-60-81(72-38-17-9-18-39-72)63-84(66(5)6)87(78)96-54-51-93-90(96)75-44-23-12-24-45-75;/h7-24,34-40,42,44,49-66H,25-33,46-48H2,1-6H3;/q-3;+3.
What are the key properties of 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+)?
1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+) has a molecular weight of 1444.94 g/mol, XLogP of 22.71, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3,5-bis[4-[5-phenyl-2-(2-phenylimidazol-1-yl)-3-propan-2-ylphenyl]butyl]phenyl]butyl]-4-phenyl-6-propan-2-ylphenyl]-2-phenylimidazole;iridium(3+) is sourced from PubChem (CID 58059154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).