triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane

C62H42O6Si2 — CID 87137511

IUPACtriphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane
SMILESC(#C[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)c1c2ccccc2c(C#C[Si](Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)c2cc3cc4ccccc4cc3cc12
InChIInChI=1S/C62H42O6Si2/c1-7-25-51(26-8-1)63-69(64-52-27-9-2-10-28-52,65-53-29-11-3-12-30-53)41-39-59-57-37-21-22-38-58(57)60(62-46-50-44-48-24-20-19-23-47(48)43-49(50)45-61(59)62)40-42-70(66-54-31-13-4-14-32-54,67-55-33-15-5-16-34-55)68-56-35-17-6-18-36-56/h1-38,43-46H
InChIKeyDOYXKDDBRDNBJW-UHFFFAOYSA-N
MW939.18 g/mol
LogP14.43
Rot. Bonds12

About triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane

triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane (PubChem CID 87137511) has the molecular formula C62H42O6Si2 and a molecular weight of 939.18 g/mol. Its IUPAC name is triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane.

Molecular Properties

Compound Nametriphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane
PubChem CID87137511
Molecular FormulaC62H42O6Si2
Molecular Weight939.18 g/mol
Exact Mass938.25
IUPAC Nametriphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane
SMILESC(#C[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)c1c2ccccc2c(C#C[Si](Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)c2cc3cc4ccccc4cc3cc12
InChIInChI=1S/C62H42O6Si2/c1-7-25-51(26-8-1)63-69(64-52-27-9-2-10-28-52,65-53-29-11-3-12-30-53)41-39-59-57-37-21-22-38-58(57)60(62-46-50-44-48-24-20-19-23-47(48)43-49(50)45-61(59)62)40-42-70(66-54-31-13-4-14-32-54,67-55-33-15-5-16-34-55)68-56-35-17-6-18-36-56/h1-38,43-46H
InChIKeyDOYXKDDBRDNBJW-UHFFFAOYSA-N
XLogP14.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.18
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane?
The IUPAC name of triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane (CID 87137511) is triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane.
What is the SMILES notation for triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane?
The canonical SMILES for triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane is C(#C[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)c1c2ccccc2c(C#C[Si](Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)c2cc3cc4ccccc4cc3cc12.
What is the InChIKey of triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane?
The InChIKey is DOYXKDDBRDNBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42O6Si2/c1-7-25-51(26-8-1)63-69(64-52-27-9-2-10-28-52,65-53-29-11-3-12-30-53)41-39-59-57-37-21-22-38-58(57)60(62-46-50-44-48-24-20-19-23-47(48)43-49(50)45-61(59)62)40-42-70(66-54-31-13-4-14-32-54,67-55-33-15-5-16-34-55)68-56-35-17-6-18-36-56/h1-38,43-46H.
What are the key properties of triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane?
triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane has a molecular weight of 939.18 g/mol, XLogP of 14.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane is sourced from PubChem (CID 87137511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).