About iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide (PubChem CID 153458320) has the molecular formula C73H43F3IrN5
and a molecular weight of 1239.39 g/mol. Its IUPAC name is iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide.
Molecular Properties
| Compound Name | iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide |
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| PubChem CID | 153458320 |
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| Molecular Formula | C73H43F3IrN5 |
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| Molecular Weight | 1239.39 g/mol |
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| Exact Mass | 1239.31 |
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| IUPAC Name | iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide |
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| SMILES | FC(F)(F)c1nc2cc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5[c-]cccc5)nc4)cc(-c4ccccc4-c4ccc(-c5[c-]ccc(-c6ccc(-c7ccccc7)cc6)c5)nc4)c3)c[c-]c2c2nc3ccccc3n12.[Ir+3] |
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| InChI | InChI=1S/C73H43F3N5.Ir/c74-73(75,76)72-80-69-44-52(34-37-65(69)71-79-68-28-13-14-29-70(68)81(71)72)59-22-7-10-25-62(59)56-41-57(63-26-11-8-23-60(63)54-35-38-66(77-45-54)50-18-5-2-6-19-50)43-58(42-56)64-27-12-9-24-61(64)55-36-39-67(78-46-55)53-21-15-20-51(40-53)49-32-30-48(31-33-49)47-16-3-1-4-17-47;/h1-18,20,22-36,38-46H;/q-3;+3 |
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| InChIKey | QOBVZJKRUSWFDY-UHFFFAOYSA-N |
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| XLogP | 18.91 |
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| TPSA | 55.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 82 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1239.39 |
| LogP ≤ 5 | 18.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide with MolForge
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Frequently Asked Questions
What is the IUPAC name of iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide?
The IUPAC name of iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide (CID 153458320) is iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide.
What is the SMILES notation for iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide?
The canonical SMILES for iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide is FC(F)(F)c1nc2cc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5[c-]cccc5)nc4)cc(-c4ccccc4-c4ccc(-c5[c-]ccc(-c6ccc(-c7ccccc7)cc6)c5)nc4)c3)c[c-]c2c2nc3ccccc3n12.[Ir+3].
What is the InChIKey of iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide?
The InChIKey is QOBVZJKRUSWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H43F3N5.Ir/c74-73(75,76)72-80-69-44-52(34-37-65(69)71-79-68-28-13-14-29-70(68)81(71)72)59-22-7-10-25-62(59)56-41-57(63-26-11-8-23-60(63)54-35-38-66(77-45-54)50-18-5-2-6-19-50)43-58(42-56)64-27-12-9-24-61(64)55-36-39-67(78-46-55)53-21-15-20-51(40-53)49-32-30-48(31-33-49)47-16-3-1-4-17-47;/h1-18,20,22-36,38-46H;/q-3;+3.
What are the key properties of iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide?
iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide has a molecular weight of 1239.39 g/mol, XLogP of 18.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);3-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide is sourced from PubChem (CID 153458320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).