(4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium

C20H18I2O+2 — CID 157388486

IUPAC(4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium
SMILESCOc1ccc([I+]C2=C([I+]c3ccccc3)C3C=CC2C3)cc1
InChIInChI=1S/C20H18I2O/c1-23-18-11-9-17(10-12-18)22-20-15-8-7-14(13-15)19(20)21-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3/q+2
InChIKeyNRQPHDNGBXHLAW-UHFFFAOYSA-N
MW528.17 g/mol
LogP-1.67
Rot. Bonds5

About (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium

(4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium (PubChem CID 157388486) has the molecular formula C20H18I2O+2 and a molecular weight of 528.17 g/mol. Its IUPAC name is (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium.

Molecular Properties

Compound Name(4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium
PubChem CID157388486
Molecular FormulaC20H18I2O+2
Molecular Weight528.17 g/mol
Exact Mass527.94
IUPAC Name(4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium
SMILESCOc1ccc([I+]C2=C([I+]c3ccccc3)C3C=CC2C3)cc1
InChIInChI=1S/C20H18I2O/c1-23-18-11-9-17(10-12-18)22-20-15-8-7-14(13-15)19(20)21-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3/q+2
InChIKeyNRQPHDNGBXHLAW-UHFFFAOYSA-N
XLogP-1.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.17
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
(4-methoxyphenyl)-phenyliodanium bromide
CID 11058256
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
CID 173148685
CID 173148685
bis(4-methoxyphenyl)iodanium;hydrobromide
CID 54610326
(4-methoxyphenyl)-pyridin-3-yliodanium
CID 24871781
octakis(bis(4-methoxyphenyl)iodanium);tetrakis(fluoro(dioxido)borane)
CID 173216110
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
bis((2-methoxyphenyl)-(4-methoxyphenyl)iodanium) difluoride
CID 173065758
(1S,4R)-4-(3-methoxyphenyl)cyclopent-2-en-1-ol
CID 177386861
anisole;hydrochloride
CID 158800007
anisole;trihydrofluoride
CID 174796385

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium?
The IUPAC name of (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium (CID 157388486) is (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium.
What is the SMILES notation for (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium?
The canonical SMILES for (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium is COc1ccc([I+]C2=C([I+]c3ccccc3)C3C=CC2C3)cc1.
What is the InChIKey of (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium?
The InChIKey is NRQPHDNGBXHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18I2O/c1-23-18-11-9-17(10-12-18)22-20-15-8-7-14(13-15)19(20)21-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3/q+2.
What are the key properties of (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium?
(4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium has a molecular weight of 528.17 g/mol, XLogP of -1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(3-phenyliodonio-2-bicyclo[2.2.1]hepta-2,5-dienyl)iodanium is sourced from PubChem (CID 157388486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).