About 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene
1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene (PubChem CID 163240909) has the molecular formula C40H50I2-2
and a molecular weight of 784.65 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene.
Molecular Properties
| Compound Name | 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene |
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| PubChem CID | 163240909 |
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| Molecular Formula | C40H50I2-2 |
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| Molecular Weight | 784.65 g/mol |
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| Exact Mass | 784.20 |
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| IUPAC Name | 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene |
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| SMILES | CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CCC(C)(C)c3ccc([I-]c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C40H50I2/c1-37(2,3)29-11-19-33(20-12-29)41-35-23-15-31(16-24-35)39(7,8)27-28-40(9,10)32-17-25-36(26-18-32)42-34-21-13-30(14-22-34)38(4,5)6/h11-26H,27-28H2,1-10H3/q-2 |
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| InChIKey | KTNADLBHRAQPTL-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 784.65 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene?
The IUPAC name of 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene (CID 163240909) is 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene?
The canonical SMILES for 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene is CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CCC(C)(C)c3ccc([I-]c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene?
The InChIKey is KTNADLBHRAQPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50I2/c1-37(2,3)29-11-19-33(20-12-29)41-35-23-15-31(16-24-35)39(7,8)27-28-40(9,10)32-17-25-36(26-18-32)42-34-21-13-30(14-22-34)38(4,5)6/h11-26H,27-28H2,1-10H3/q-2.
What are the key properties of 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene?
1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene has a molecular weight of 784.65 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-[5-[4-(4-tert-butylphenyl)iodanuidylphenyl]-2,5-dimethylhexan-2-yl]phenyl]iodanuidylbenzene is sourced from PubChem (CID 163240909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).