1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene

C56H42O8 — CID 132839243

IUPAC1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene
SMILESC#CCOc1ccc(C(c2ccc(C(c3ccc(OCC#C)cc3OCC#C)c3ccc(OCC#C)cc3OCC#C)cc2)c2ccc(OCC#C)cc2OCC#C)c(OCC#C)c1
InChIInChI=1S/C56H42O8/c1-9-29-57-43-21-25-47(51(37-43)61-33-13-5)55(48-26-22-44(58-30-10-2)38-52(48)62-34-14-6)41-17-19-42(20-18-41)56(49-27-23-45(59-31-11-3)39-53(49)63-35-15-7)50-28-24-46(60-32-12-4)40-54(50)64-36-16-8/h1-8,17-28,37-40,55-56H,29-36H2
InChIKeyHUAWQQRVTQFHRS-UHFFFAOYSA-N
MW842.94 g/mol
LogP8.14
Rot. Bonds22

About 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene

1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene (PubChem CID 132839243) has the molecular formula C56H42O8 and a molecular weight of 842.94 g/mol. Its IUPAC name is 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene
PubChem CID132839243
Molecular FormulaC56H42O8
Molecular Weight842.94 g/mol
Exact Mass842.29
IUPAC Name1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene
SMILESC#CCOc1ccc(C(c2ccc(C(c3ccc(OCC#C)cc3OCC#C)c3ccc(OCC#C)cc3OCC#C)cc2)c2ccc(OCC#C)cc2OCC#C)c(OCC#C)c1
InChIInChI=1S/C56H42O8/c1-9-29-57-43-21-25-47(51(37-43)61-33-13-5)55(48-26-22-44(58-30-10-2)38-52(48)62-34-14-6)41-17-19-42(20-18-41)56(49-27-23-45(59-31-11-3)39-53(49)63-35-15-7)50-28-24-46(60-32-12-4)40-54(50)64-36-16-8/h1-8,17-28,37-40,55-56H,29-36H2
InChIKeyHUAWQQRVTQFHRS-UHFFFAOYSA-N
XLogP8.14
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.94
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene?
The IUPAC name of 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene (CID 132839243) is 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene.
What is the SMILES notation for 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene?
The canonical SMILES for 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene is C#CCOc1ccc(C(c2ccc(C(c3ccc(OCC#C)cc3OCC#C)c3ccc(OCC#C)cc3OCC#C)cc2)c2ccc(OCC#C)cc2OCC#C)c(OCC#C)c1.
What is the InChIKey of 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene?
The InChIKey is HUAWQQRVTQFHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42O8/c1-9-29-57-43-21-25-47(51(37-43)61-33-13-5)55(48-26-22-44(58-30-10-2)38-52(48)62-34-14-6)41-17-19-42(20-18-41)56(49-27-23-45(59-31-11-3)39-53(49)63-35-15-7)50-28-24-46(60-32-12-4)40-54(50)64-36-16-8/h1-8,17-28,37-40,55-56H,29-36H2.
What are the key properties of 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene?
1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene has a molecular weight of 842.94 g/mol, XLogP of 8.14, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis[2,4-bis(prop-2-ynoxy)phenyl]methyl]phenyl]-[2,4-bis(prop-2-ynoxy)phenyl]methyl]-2,4-bis(prop-2-ynoxy)benzene is sourced from PubChem (CID 132839243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).