5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene

C23H30I2 — CID 21043173

IUPAC5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene
SMILESCc1cc(C(C)(C)C)cc(I)c1Cc1c(C)cc(C(C)(C)C)cc1I
InChIInChI=1S/C23H30I2/c1-14-9-16(22(3,4)5)11-20(24)18(14)13-19-15(2)10-17(12-21(19)25)23(6,7)8/h9-12H,13H2,1-8H3
InChIKeySFYOAPIPSNHLKT-UHFFFAOYSA-N
MW560.30 g/mol
LogP7.70
Rot. Bonds2

About 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene

5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene (PubChem CID 21043173) has the molecular formula C23H30I2 and a molecular weight of 560.30 g/mol. Its IUPAC name is 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene.

Molecular Properties

Compound Name5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene
PubChem CID21043173
Molecular FormulaC23H30I2
Molecular Weight560.30 g/mol
Exact Mass560.04
IUPAC Name5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene
SMILESCc1cc(C(C)(C)C)cc(I)c1Cc1c(C)cc(C(C)(C)C)cc1I
InChIInChI=1S/C23H30I2/c1-14-9-16(22(3,4)5)11-20(24)18(14)13-19-15(2)10-17(12-21(19)25)23(6,7)8/h9-12H,13H2,1-8H3
InChIKeySFYOAPIPSNHLKT-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.30
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
CID 95461659
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
1-(4-tert-butyl-2,6-dimethylphenyl)butan-2-ol
CID 60798417
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-2-amine
CID 60818626
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
CID 66230785
5-(4-tert-butyl-2,6-dimethylphenyl)pentanal
CID 98015684
1-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]-2-methylpropan-2-ol
CID 96666593
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686630
1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
CID 23231817
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4-chloro-6-methylpyrimidine
CID 43557498
1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-dimethylurea
CID 115169248

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene?
The IUPAC name of 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene (CID 21043173) is 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene.
What is the SMILES notation for 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene?
The canonical SMILES for 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene is Cc1cc(C(C)(C)C)cc(I)c1Cc1c(C)cc(C(C)(C)C)cc1I.
What is the InChIKey of 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene?
The InChIKey is SFYOAPIPSNHLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30I2/c1-14-9-16(22(3,4)5)11-20(24)18(14)13-19-15(2)10-17(12-21(19)25)23(6,7)8/h9-12H,13H2,1-8H3.
What are the key properties of 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene?
5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene has a molecular weight of 560.30 g/mol, XLogP of 7.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene is sourced from PubChem (CID 21043173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).