bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide

C28H22BrIO4 — CID 11204409

IUPACbis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide
SMILESO=Cc1ccc(OCc2ccccc2)c([I+]c2cc(C=O)ccc2OCc2ccccc2)c1.[Br-]
InChIInChI=1S/C28H22IO4.BrH/c30-17-23-11-13-27(32-19-21-7-3-1-4-8-21)25(15-23)29-26-16-24(18-31)12-14-28(26)33-20-22-9-5-2-6-10-22;/h1-18H,19-20H2;1H/q+1;/p-1
InChIKeyDMEKXLQXNGBSPA-UHFFFAOYSA-M
MW629.29 g/mol
LogP-0.40
Rot. Bonds10

About bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide

bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide (PubChem CID 11204409) has the molecular formula C28H22BrIO4 and a molecular weight of 629.29 g/mol. Its IUPAC name is bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide.

Molecular Properties

Compound Namebis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide
PubChem CID11204409
Molecular FormulaC28H22BrIO4
Molecular Weight629.29 g/mol
Exact Mass627.97
IUPAC Namebis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide
SMILESO=Cc1ccc(OCc2ccccc2)c([I+]c2cc(C=O)ccc2OCc2ccccc2)c1.[Br-]
InChIInChI=1S/C28H22IO4.BrH/c30-17-23-11-13-27(32-19-21-7-3-1-4-8-21)25(15-23)29-26-16-24(18-31)12-14-28(26)33-20-22-9-5-2-6-10-22;/h1-18H,19-20H2;1H/q+1;/p-1
InChIKeyDMEKXLQXNGBSPA-UHFFFAOYSA-M
XLogP-0.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246
3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
CID 139985120
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
4-phenylmethoxy-3-thiophen-3-ylbenzaldehyde
CID 172650288
3-[[benzyl(ethyl)amino]methyl]-4-phenylmethoxybenzaldehyde
CID 22716790
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
2-(5-formyl-2-phenylmethoxyphenoxy)-2-phenylacetic acid
CID 21051383
3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 165416818
4-hydroxy-3-iodo-5-phenylmethoxybenzaldehyde
CID 22456878

Frequently Asked Questions

What is the IUPAC name of bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide?
The IUPAC name of bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide (CID 11204409) is bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide.
What is the SMILES notation for bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide?
The canonical SMILES for bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide is O=Cc1ccc(OCc2ccccc2)c([I+]c2cc(C=O)ccc2OCc2ccccc2)c1.[Br-].
What is the InChIKey of bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide?
The InChIKey is DMEKXLQXNGBSPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H22IO4.BrH/c30-17-23-11-13-27(32-19-21-7-3-1-4-8-21)25(15-23)29-26-16-24(18-31)12-14-28(26)33-20-22-9-5-2-6-10-22;/h1-18H,19-20H2;1H/q+1;/p-1.
What are the key properties of bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide?
bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide has a molecular weight of 629.29 g/mol, XLogP of -0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide is sourced from PubChem (CID 11204409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).