[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate

C41H40I4O16 — CID 11320826

IUPAC[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(C(c2ccc(I(OC(C)=O)OC(C)=O)cc2)(c2ccc(I(OC(C)=O)OC(C)=O)cc2)c2ccc(I(OC(C)=O)OC(C)=O)cc2)cc1
InChIInChI=1S/C41H40I4O16/c1-25(46)54-42(55-26(2)47)37-17-9-33(10-18-37)41(34-11-19-38(20-12-34)43(56-27(3)48)57-28(4)49,35-13-21-39(22-14-35)44(58-29(5)50)59-30(6)51)36-15-23-40(24-16-36)45(60-31(7)52)61-32(8)53/h9-24H,1-8H3
InChIKeyKEXAJDQRMDIERR-UHFFFAOYSA-N
MW1296.37 g/mol
LogP8.60
Rot. Bonds16

About [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate

[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate (PubChem CID 11320826) has the molecular formula C41H40I4O16 and a molecular weight of 1296.37 g/mol. Its IUPAC name is [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate
PubChem CID11320826
Molecular FormulaC41H40I4O16
Molecular Weight1296.37 g/mol
Exact Mass1295.85
IUPAC Name[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(C(c2ccc(I(OC(C)=O)OC(C)=O)cc2)(c2ccc(I(OC(C)=O)OC(C)=O)cc2)c2ccc(I(OC(C)=O)OC(C)=O)cc2)cc1
InChIInChI=1S/C41H40I4O16/c1-25(46)54-42(55-26(2)47)37-17-9-33(10-18-37)41(34-11-19-38(20-12-34)43(56-27(3)48)57-28(4)49,35-13-21-39(22-14-35)44(58-29(5)50)59-30(6)51)36-15-23-40(24-16-36)45(60-31(7)52)61-32(8)53/h9-24H,1-8H3
InChIKeyKEXAJDQRMDIERR-UHFFFAOYSA-N
XLogP8.60
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.37
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate?
The IUPAC name of [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate (CID 11320826) is [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1ccc(C(c2ccc(I(OC(C)=O)OC(C)=O)cc2)(c2ccc(I(OC(C)=O)OC(C)=O)cc2)c2ccc(I(OC(C)=O)OC(C)=O)cc2)cc1.
What is the InChIKey of [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate?
The InChIKey is KEXAJDQRMDIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40I4O16/c1-25(46)54-42(55-26(2)47)37-17-9-33(10-18-37)41(34-11-19-38(20-12-34)43(56-27(3)48)57-28(4)49,35-13-21-39(22-14-35)44(58-29(5)50)59-30(6)51)36-15-23-40(24-16-36)45(60-31(7)52)61-32(8)53/h9-24H,1-8H3.
What are the key properties of [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate?
[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate has a molecular weight of 1296.37 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate is sourced from PubChem (CID 11320826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).