(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium

C22H30I2+2 — CID 87524648

IUPAC(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium
SMILESCC(C)(C)c1ccc([I+]CC[I+]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30I2/c1-21(2,3)17-7-11-19(12-8-17)23-15-16-24-20-13-9-18(10-14-20)22(4,5)6/h7-14H,15-16H2,1-6H3/q+2
InChIKeyYHTKCRFWCRCKCN-UHFFFAOYSA-N
MW548.29 g/mol
LogP-0.50
Rot. Bonds5

About (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium

(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium (PubChem CID 87524648) has the molecular formula C22H30I2+2 and a molecular weight of 548.29 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium
PubChem CID87524648
Molecular FormulaC22H30I2+2
Molecular Weight548.29 g/mol
Exact Mass548.04
IUPAC Name(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium
SMILESCC(C)(C)c1ccc([I+]CC[I+]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30I2/c1-21(2,3)17-7-11-19(12-8-17)23-15-16-24-20-13-9-18(10-14-20)22(4,5)6/h7-14H,15-16H2,1-6H3/q+2
InChIKeyYHTKCRFWCRCKCN-UHFFFAOYSA-N
XLogP-0.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium?
The IUPAC name of (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium (CID 87524648) is (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium.
What is the SMILES notation for (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium?
The canonical SMILES for (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium is CC(C)(C)c1ccc([I+]CC[I+]c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium?
The InChIKey is YHTKCRFWCRCKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30I2/c1-21(2,3)17-7-11-19(12-8-17)23-15-16-24-20-13-9-18(10-14-20)22(4,5)6/h7-14H,15-16H2,1-6H3/q+2.
What are the key properties of (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium?
(4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium has a molecular weight of 548.29 g/mol, XLogP of -0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-(4-tert-butylphenyl)iodonioethyl]iodanium is sourced from PubChem (CID 87524648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).