[3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol

C51H37IO3Si — CID 11061880

IUPAC[3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol
SMILESOCc1cccc(C#Cc2ccc([Si](c3ccc(I)cc3)(c3ccc(C#Cc4cccc(CO)c4)cc3)c3ccc(C#Cc4cccc(CO)c4)cc3)cc2)c1
InChIInChI=1S/C51H37IO3Si/c52-47-22-30-51(31-23-47)56(48-24-16-38(17-25-48)10-13-41-4-1-7-44(32-41)35-53,49-26-18-39(19-27-49)11-14-42-5-2-8-45(33-42)36-54)50-28-20-40(21-29-50)12-15-43-6-3-9-46(34-43)37-55/h1-9,16-34,53-55H,35-37H2
InChIKeyBSARDTZFZGXQNO-UHFFFAOYSA-N
MW852.84 g/mol
LogP6.34
Rot. Bonds7

About [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol

[3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol (PubChem CID 11061880) has the molecular formula C51H37IO3Si and a molecular weight of 852.84 g/mol. Its IUPAC name is [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol
PubChem CID11061880
Molecular FormulaC51H37IO3Si
Molecular Weight852.84 g/mol
Exact Mass852.16
IUPAC Name[3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol
SMILESOCc1cccc(C#Cc2ccc([Si](c3ccc(I)cc3)(c3ccc(C#Cc4cccc(CO)c4)cc3)c3ccc(C#Cc4cccc(CO)c4)cc3)cc2)c1
InChIInChI=1S/C51H37IO3Si/c52-47-22-30-51(31-23-47)56(48-24-16-38(17-25-48)10-13-41-4-1-7-44(32-41)35-53,49-26-18-39(19-27-49)11-14-42-5-2-8-45(33-42)36-54)50-28-20-40(21-29-50)12-15-43-6-3-9-46(34-43)37-55/h1-9,16-34,53-55H,35-37H2
InChIKeyBSARDTZFZGXQNO-UHFFFAOYSA-N
XLogP6.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.84
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol?
The IUPAC name of [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol (CID 11061880) is [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol.
What is the SMILES notation for [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol?
The canonical SMILES for [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol is OCc1cccc(C#Cc2ccc([Si](c3ccc(I)cc3)(c3ccc(C#Cc4cccc(CO)c4)cc3)c3ccc(C#Cc4cccc(CO)c4)cc3)cc2)c1.
What is the InChIKey of [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol?
The InChIKey is BSARDTZFZGXQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37IO3Si/c52-47-22-30-51(31-23-47)56(48-24-16-38(17-25-48)10-13-41-4-1-7-44(32-41)35-53,49-26-18-39(19-27-49)11-14-42-5-2-8-45(33-42)36-54)50-28-20-40(21-29-50)12-15-43-6-3-9-46(34-43)37-55/h1-9,16-34,53-55H,35-37H2.
What are the key properties of [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol?
[3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol has a molecular weight of 852.84 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[bis[4-[2-[3-(hydroxymethyl)phenyl]ethynyl]phenyl]-(4-iodophenyl)silyl]phenyl]ethynyl]phenyl]methanol is sourced from PubChem (CID 11061880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).