2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane

C61H72O8Si — CID 102493776

IUPAC2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1ccc(C#Cc2cc(-c3ccc(OCCC)cc3)c3c(c2)-c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(-c4ccc(OCCC)cc4)c2OCCOCCOCCOCCOCCO3)cc1
InChIInChI=1S/C61H72O8Si/c1-10-28-66-54-23-19-52(20-24-54)56-41-50(18-17-49-15-13-48(12-3)14-16-49)43-58-59-44-51(27-40-70(45(4)5,46(6)7)47(8)9)42-57(53-21-25-55(26-22-53)67-29-11-2)61(59)69-39-37-65-35-33-63-31-30-62-32-34-64-36-38-68-60(56)58/h3,13-16,19-26,41-47H,10-11,28-39H2,1-2,4-9H3
InChIKeyODSCHRCXCFFCAO-UHFFFAOYSA-N
MW961.32 g/mol
LogP13.05
Rot. Bonds11

About 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane

2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 102493776) has the molecular formula C61H72O8Si and a molecular weight of 961.32 g/mol. Its IUPAC name is 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID102493776
Molecular FormulaC61H72O8Si
Molecular Weight961.32 g/mol
Exact Mass960.50
IUPAC Name2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1ccc(C#Cc2cc(-c3ccc(OCCC)cc3)c3c(c2)-c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(-c4ccc(OCCC)cc4)c2OCCOCCOCCOCCOCCO3)cc1
InChIInChI=1S/C61H72O8Si/c1-10-28-66-54-23-19-52(20-24-54)56-41-50(18-17-49-15-13-48(12-3)14-16-49)43-58-59-44-51(27-40-70(45(4)5,46(6)7)47(8)9)42-57(53-21-25-55(26-22-53)67-29-11-2)61(59)69-39-37-65-35-33-63-31-30-62-32-34-64-36-38-68-60(56)58/h3,13-16,19-26,41-47H,10-11,28-39H2,1-2,4-9H3
InChIKeyODSCHRCXCFFCAO-UHFFFAOYSA-N
XLogP13.05
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.32
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane (CID 102493776) is 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane is C#Cc1ccc(C#Cc2cc(-c3ccc(OCCC)cc3)c3c(c2)-c2cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(-c4ccc(OCCC)cc4)c2OCCOCCOCCOCCOCCO3)cc1.
What is the InChIKey of 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is ODSCHRCXCFFCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72O8Si/c1-10-28-66-54-23-19-52(20-24-54)56-41-50(18-17-49-15-13-48(12-3)14-16-49)43-58-59-44-51(27-40-70(45(4)5,46(6)7)47(8)9)42-57(53-21-25-55(26-22-53)67-29-11-2)61(59)69-39-37-65-35-33-63-31-30-62-32-34-64-36-38-68-60(56)58/h3,13-16,19-26,41-47H,10-11,28-39H2,1-2,4-9H3.
What are the key properties of 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane?
2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 961.32 g/mol, XLogP of 13.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[27-[2-(4-ethynylphenyl)ethynyl]-6,25-bis(4-propoxyphenyl)-8,11,14,17,20,23-hexaoxatricyclo[22.4.0.02,7]octacosa-1(28),2,4,6,24,26-hexaen-4-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102493776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).