(4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium

C23H22IO+ — CID 88910394

IUPAC(4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium
SMILESCOc1ccc([I+]c2cc3ccc2CCc2ccc(cc2)CC3)cc1
InChIInChI=1S/C23H22IO/c1-25-22-14-12-21(13-15-22)24-23-16-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16H,6-8,10H2,1H3/q+1
InChIKeyLERFXJOWEGOBSO-UHFFFAOYSA-N
MW441.33 g/mol
LogP1.71
Rot. Bonds3

About (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium

(4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium (PubChem CID 88910394) has the molecular formula C23H22IO+ and a molecular weight of 441.33 g/mol. Its IUPAC name is (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium.

Molecular Properties

Compound Name(4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium
PubChem CID88910394
Molecular FormulaC23H22IO+
Molecular Weight441.33 g/mol
Exact Mass441.07
IUPAC Name(4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium
SMILESCOc1ccc([I+]c2cc3ccc2CCc2ccc(cc2)CC3)cc1
InChIInChI=1S/C23H22IO/c1-25-22-14-12-21(13-15-22)24-23-16-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16H,6-8,10H2,1H3/q+1
InChIKeyLERFXJOWEGOBSO-UHFFFAOYSA-N
XLogP1.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium?
The IUPAC name of (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium (CID 88910394) is (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium.
What is the SMILES notation for (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium?
The canonical SMILES for (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium is COc1ccc([I+]c2cc3ccc2CCc2ccc(cc2)CC3)cc1.
What is the InChIKey of (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium?
The InChIKey is LERFXJOWEGOBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IO/c1-25-22-14-12-21(13-15-22)24-23-16-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16H,6-8,10H2,1H3/q+1.
What are the key properties of (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium?
(4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium has a molecular weight of 441.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)iodanium is sourced from PubChem (CID 88910394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).