bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide

C30H30BrIO4 — CID 19990827

IUPACbis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide
SMILESCOc1ccc(Cc2cc([I+]c3ccc(OC)c(Cc4ccc(OC)cc4)c3)ccc2OC)cc1.[Br-]
InChIInChI=1S/C30H30IO4.BrH/c1-32-27-11-5-21(6-12-27)17-23-19-25(9-15-29(23)34-3)31-26-10-16-30(35-4)24(20-26)18-22-7-13-28(33-2)14-8-22;/h5-16,19-20H,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyWTDORVHFRQJVAK-UHFFFAOYSA-M
MW661.37 g/mol
LogP0.04
Rot. Bonds10

About bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide

bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide (PubChem CID 19990827) has the molecular formula C30H30BrIO4 and a molecular weight of 661.37 g/mol. Its IUPAC name is bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide.

Molecular Properties

Compound Namebis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide
PubChem CID19990827
Molecular FormulaC30H30BrIO4
Molecular Weight661.37 g/mol
Exact Mass660.04
IUPAC Namebis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide
SMILESCOc1ccc(Cc2cc([I+]c3ccc(OC)c(Cc4ccc(OC)cc4)c3)ccc2OC)cc1.[Br-]
InChIInChI=1S/C30H30IO4.BrH/c1-32-27-11-5-21(6-12-27)17-23-19-25(9-15-29(23)34-3)31-26-10-16-30(35-4)24(20-26)18-22-7-13-28(33-2)14-8-22;/h5-16,19-20H,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyWTDORVHFRQJVAK-UHFFFAOYSA-M
XLogP0.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.37
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide?
The IUPAC name of bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide (CID 19990827) is bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide.
What is the SMILES notation for bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide?
The canonical SMILES for bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide is COc1ccc(Cc2cc([I+]c3ccc(OC)c(Cc4ccc(OC)cc4)c3)ccc2OC)cc1.[Br-].
What is the InChIKey of bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide?
The InChIKey is WTDORVHFRQJVAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30IO4.BrH/c1-32-27-11-5-21(6-12-27)17-23-19-25(9-15-29(23)34-3)31-26-10-16-30(35-4)24(20-26)18-22-7-13-28(33-2)14-8-22;/h5-16,19-20H,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide?
bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide has a molecular weight of 661.37 g/mol, XLogP of 0.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-methoxy-3-[(4-methoxyphenyl)methyl]phenyl]iodanium bromide is sourced from PubChem (CID 19990827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).