triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane

C62H42Si2 — CID 91375672

IUPACtriphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane
SMILESC(#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C#C[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C62H42Si2/c1-7-23-56(24-8-1)63(57-25-9-2-10-26-57,58-27-11-3-12-28-58)37-35-47-39-50(36-38-64(59-29-13-4-14-30-59,60-31-15-5-16-32-60)61-33-17-6-18-34-61)62-46-54-44-52-42-49-22-20-19-21-48(49)41-51(52)43-53(54)45-55(62)40-47/h1-34,39-46H
InChIKeyXSYIOFPVLAKCKC-UHFFFAOYSA-N
MW843.19 g/mol
LogP10.42
Rot. Bonds6

About triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane

triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane (PubChem CID 91375672) has the molecular formula C62H42Si2 and a molecular weight of 843.19 g/mol. Its IUPAC name is triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane.

Molecular Properties

Compound Nametriphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane
PubChem CID91375672
Molecular FormulaC62H42Si2
Molecular Weight843.19 g/mol
Exact Mass842.28
IUPAC Nametriphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane
SMILESC(#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C#C[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C62H42Si2/c1-7-23-56(24-8-1)63(57-25-9-2-10-26-57,58-27-11-3-12-28-58)37-35-47-39-50(36-38-64(59-29-13-4-14-30-59,60-31-15-5-16-32-60)61-33-17-6-18-34-61)62-46-54-44-52-42-49-22-20-19-21-48(49)41-51(52)43-53(54)45-55(62)40-47/h1-34,39-46H
InChIKeyXSYIOFPVLAKCKC-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.19
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane
CID 91174903
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane
CID 174067448
trimethyl-[2-[3-(2-trimethylsilylethynyl)pentacen-2-yl]ethynyl]silane
CID 90751559
2-(2-phenylethynyl)anthracene
CID 143875510
triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane
CID 87137511
6-methyl-1,3-bis(2-phenylethynyl)naphthalene
CID 59335506
2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-trimethylsilane
CID 177481423
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
CID 162196732
2-(10-methylanthracen-9-yl)ethynyl-triphenylsilane
CID 174067444
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842

Frequently Asked Questions

What is the IUPAC name of triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane?
The IUPAC name of triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane (CID 91375672) is triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane.
What is the SMILES notation for triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane?
The canonical SMILES for triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane is C(#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C#C[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3cc4cc5ccccc5cc4cc3cc2c1.
What is the InChIKey of triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane?
The InChIKey is XSYIOFPVLAKCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42Si2/c1-7-23-56(24-8-1)63(57-25-9-2-10-26-57,58-27-11-3-12-28-58)37-35-47-39-50(36-38-64(59-29-13-4-14-30-59,60-31-15-5-16-32-60)61-33-17-6-18-34-61)62-46-54-44-52-42-49-22-20-19-21-48(49)41-51(52)43-53(54)45-55(62)40-47/h1-34,39-46H.
What are the key properties of triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane?
triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane has a molecular weight of 843.19 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane is sourced from PubChem (CID 91375672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).