2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane

C56H46Si2 — CID 91174903

IUPAC2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane
SMILESCC(C)[Si](C#Cc1ccc(C#C[Si](c2ccccc2)(c2ccccc2)C(C)C)c2cc3cc4cc5ccccc5cc4cc3cc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H46Si2/c1-41(2)57(51-21-9-5-10-22-51,52-23-11-6-12-24-52)33-31-43-29-30-44(32-34-58(42(3)4,53-25-13-7-14-26-53)54-27-15-8-16-28-54)56-40-50-38-48-36-46-20-18-17-19-45(46)35-47(48)37-49(50)39-55(43)56/h5-30,35-42H,1-4H3
InChIKeyQJBXHSIAOPRXAX-UHFFFAOYSA-N
MW775.16 g/mol
LogP11.43
Rot. Bonds6

About 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane

2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane (PubChem CID 91174903) has the molecular formula C56H46Si2 and a molecular weight of 775.16 g/mol. Its IUPAC name is 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane.

Molecular Properties

Compound Name2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane
PubChem CID91174903
Molecular FormulaC56H46Si2
Molecular Weight775.16 g/mol
Exact Mass774.31
IUPAC Name2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane
SMILESCC(C)[Si](C#Cc1ccc(C#C[Si](c2ccccc2)(c2ccccc2)C(C)C)c2cc3cc4cc5ccccc5cc4cc3cc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H46Si2/c1-41(2)57(51-21-9-5-10-22-51,52-23-11-6-12-24-52)33-31-43-29-30-44(32-34-58(42(3)4,53-25-13-7-14-26-53)54-27-15-8-16-28-54)56-40-50-38-48-36-46-20-18-17-19-45(46)35-47(48)37-49(50)39-55(43)56/h5-30,35-42H,1-4H3
InChIKeyQJBXHSIAOPRXAX-UHFFFAOYSA-N
XLogP11.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.16
LogP ≤ 511.43
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
CID 162196732
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane
CID 91375672
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
trimethyl-[2-[3-(2-trimethylsilylethynyl)pentacen-2-yl]ethynyl]silane
CID 90751559
dimethyl-(2-naphthalen-1-ylethynyl)-phenylsilane
CID 102396235
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
tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
CID 132506304
tri(propan-2-yl)-[2-[8-[8-[8-[2-tri(propan-2-yl)silylethynyl]anthracen-1-yl]anthracen-1-yl]anthracen-1-yl]ethynyl]silane
CID 101376385
anthracene;2-methylpropane
CID 142471530
2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
CID 91570455
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane?
The IUPAC name of 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane (CID 91174903) is 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane.
What is the SMILES notation for 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane?
The canonical SMILES for 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane is CC(C)[Si](C#Cc1ccc(C#C[Si](c2ccccc2)(c2ccccc2)C(C)C)c2cc3cc4cc5ccccc5cc4cc3cc12)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane?
The InChIKey is QJBXHSIAOPRXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46Si2/c1-41(2)57(51-21-9-5-10-22-51,52-23-11-6-12-24-52)33-31-43-29-30-44(32-34-58(42(3)4,53-25-13-7-14-26-53)54-27-15-8-16-28-54)56-40-50-38-48-36-46-20-18-17-19-45(46)35-47(48)37-49(50)39-55(43)56/h5-30,35-42H,1-4H3.
What are the key properties of 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane?
2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane has a molecular weight of 775.16 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane is sourced from PubChem (CID 91174903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).