1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene

C27H24IO2S- — CID 153448816

IUPAC1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene
SMILESCOC(OC)(c1ccccc1)c1ccc(Sc2ccc([I-]c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24IO2S/c1-29-27(30-2,21-9-5-3-6-10-21)22-13-17-25(18-14-22)31-26-19-15-24(16-20-26)28-23-11-7-4-8-12-23/h3-20H,1-2H3/q-1
InChIKeyHEJHOYWSZAIYBL-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.46
Rot. Bonds8

About 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene

1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene (PubChem CID 153448816) has the molecular formula C27H24IO2S- and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene
PubChem CID153448816
Molecular FormulaC27H24IO2S-
Molecular Weight539.46 g/mol
Exact Mass539.05
IUPAC Name1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene
SMILESCOC(OC)(c1ccccc1)c1ccc(Sc2ccc([I-]c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24IO2S/c1-29-27(30-2,21-9-5-3-6-10-21)22-13-17-25(18-14-22)31-26-19-15-24(16-20-26)28-23-11-7-4-8-12-23/h3-20H,1-2H3/q-1
InChIKeyHEJHOYWSZAIYBL-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[dimethoxy-[4-(4-phenyliodanuidylphenoxy)phenyl]methyl]-6-methoxynaphthalene
CID 153448752
methoxymethane;phenylsulfanylbenzene
CID 175087336
carbanide;ethane;methane;phenyliodanuidylbenzene
CID 158138058
1,4-bis[dimethoxy-(4-methoxyphenyl)methyl]benzene
CID 86224004
1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
CID 158378208
1-phenyl-4-phenyliodanuidylbenzene
CID 58675779
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
1-(methoxymethyl)-4-phenylsulfanylbenzene
CID 174608576
CID 66690055
CID 66690055
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium
CID 160516311
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]phenyl]-phenylsulfanium
CID 157231516

Frequently Asked Questions

What is the IUPAC name of 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene?
The IUPAC name of 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene (CID 153448816) is 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene?
The canonical SMILES for 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene is COC(OC)(c1ccccc1)c1ccc(Sc2ccc([I-]c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene?
The InChIKey is HEJHOYWSZAIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24IO2S/c1-29-27(30-2,21-9-5-3-6-10-21)22-13-17-25(18-14-22)31-26-19-15-24(16-20-26)28-23-11-7-4-8-12-23/h3-20H,1-2H3/q-1.
What are the key properties of 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene?
1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene has a molecular weight of 539.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethoxy(phenyl)methyl]-4-(4-phenyliodanuidylphenyl)sulfanylbenzene is sourced from PubChem (CID 153448816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).