[4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium

C48H36IO2S2+ — CID 58900960

IUPAC[4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium
SMILESc1ccc([S+](c2ccccc2)c2ccc(Oc3ccc([I-]c4ccc(Oc5ccc([S+](c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H36IO2S2/c1-5-13-43(14-6-1)52(44-15-7-2-8-16-44)47-33-29-41(30-34-47)50-39-25-21-37(22-26-39)49-38-23-27-40(28-24-38)51-42-31-35-48(36-32-42)53(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-36H/q+1
InChIKeyJDVXZZLHYZAKDF-UHFFFAOYSA-N
MW835.85 g/mol
LogP9.59
Rot. Bonds12

About [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium

[4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium (PubChem CID 58900960) has the molecular formula C48H36IO2S2+ and a molecular weight of 835.85 g/mol. Its IUPAC name is [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium
PubChem CID58900960
Molecular FormulaC48H36IO2S2+
Molecular Weight835.85 g/mol
Exact Mass835.12
IUPAC Name[4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium
SMILESc1ccc([S+](c2ccccc2)c2ccc(Oc3ccc([I-]c4ccc(Oc5ccc([S+](c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H36IO2S2/c1-5-13-43(14-6-1)52(44-15-7-2-8-16-44)47-33-29-41(30-34-47)50-39-25-21-37(22-26-39)49-38-23-27-40(28-24-38)51-42-31-35-48(36-32-42)53(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-36H/q+1
InChIKeyJDVXZZLHYZAKDF-UHFFFAOYSA-N
XLogP9.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.85
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-phenyliodanuidylphenoxy)benzene
CID 59061639
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
diphenyl-[4-(4-phenyliodoniophenoxy)phenyl]sulfanium diperchlorate
CID 87706296
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
(4-benzoylphenyl)-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
CID 171830981
tris[4-(1-phenoxyethoxy)phenyl]sulfanium
CID 139829592
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium (CID 58900960) is [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium is c1ccc([S+](c2ccccc2)c2ccc(Oc3ccc([I-]c4ccc(Oc5ccc([S+](c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium?
The InChIKey is JDVXZZLHYZAKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36IO2S2/c1-5-13-43(14-6-1)52(44-15-7-2-8-16-44)47-33-29-41(30-34-47)50-39-25-21-37(22-26-39)49-38-23-27-40(28-24-38)51-42-31-35-48(36-32-42)53(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-36H/q+1.
What are the key properties of [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium?
[4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium has a molecular weight of 835.85 g/mol, XLogP of 9.59, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-diphenylsulfoniophenoxy)phenyl]iodanuidylphenoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 58900960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).