tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane

C45H53F3Si2 — CID 139042994

IUPACtripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane
SMILESCCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCC)(CCC)CCC)c2cc3cc(C(F)(F)F)ccc3cc12)(CCC)CCC
InChIInChI=1S/C45H53F3Si2/c1-7-21-49(22-8-2,23-9-3)27-19-39-41-30-34-15-13-14-16-35(34)31-42(41)40(20-28-50(24-10-4,25-11-5)26-12-6)44-33-37-29-38(45(46,47)48)18-17-36(37)32-43(39)44/h13-18,29-33H,7-12,21-26H2,1-6H3
InChIKeyLRIGWVADFKSLSL-UHFFFAOYSA-N
MW707.09 g/mol
LogP14.46
Rot. Bonds12

About tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane

tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane (PubChem CID 139042994) has the molecular formula C45H53F3Si2 and a molecular weight of 707.09 g/mol. Its IUPAC name is tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane.

Molecular Properties

Compound Nametripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane
PubChem CID139042994
Molecular FormulaC45H53F3Si2
Molecular Weight707.09 g/mol
Exact Mass706.36
IUPAC Nametripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane
SMILESCCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCC)(CCC)CCC)c2cc3cc(C(F)(F)F)ccc3cc12)(CCC)CCC
InChIInChI=1S/C45H53F3Si2/c1-7-21-49(22-8-2,23-9-3)27-19-39-41-30-34-15-13-14-16-35(34)31-42(41)40(20-28-50(24-10-4,25-11-5)26-12-6)44-33-37-29-38(45(46,47)48)18-17-36(37)32-43(39)44/h13-18,29-33H,7-12,21-26H2,1-6H3
InChIKeyLRIGWVADFKSLSL-UHFFFAOYSA-N
XLogP14.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.09
LogP ≤ 514.46
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

9,10-Bis(phenylethynyl)anthracene
CID 82338
5,12-Bis(phenethynyl)naphthacene
CID 87816
9,10-Di(trimethylsilylethynyl)anthracene
CID 4176729
6,13-Bis(trimethylsilylethynyl)pentacene
CID 15530603
6,13-Bis(triisopropylsilylethynyl)pentacene
CID 15530606
9,10-Bis[(triisopropylsilyl)ethynyl]anthracene
CID 71310996
1,2,3,4,5,6,7,8-Octafluoro-9,10-bis(mesitylethynyl)anthracene
CID 90741952
2-Ethyl-9,10-bis(phenylethynyl)anthracene
CID 323129
6,7-Difluoro-1,4-diphenyl-2,3-bis(2-phenylethynyl)naphthalene
CID 11455113
9-(Pentamethyldisilanyl)anthracene
CID 71327443
1,4-Difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene
CID 102591922
Hexakis((4-hexylphenyl)ethynyl)benzene
CID 145573

Frequently Asked Questions

What is the IUPAC name of tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane?
The IUPAC name of tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane (CID 139042994) is tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane.
What is the SMILES notation for tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane?
The canonical SMILES for tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane is CCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCC)(CCC)CCC)c2cc3cc(C(F)(F)F)ccc3cc12)(CCC)CCC.
What is the InChIKey of tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane?
The InChIKey is LRIGWVADFKSLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F3Si2/c1-7-21-49(22-8-2,23-9-3)27-19-39-41-30-34-15-13-14-16-35(34)31-42(41)40(20-28-50(24-10-4,25-11-5)26-12-6)44-33-37-29-38(45(46,47)48)18-17-36(37)32-43(39)44/h13-18,29-33H,7-12,21-26H2,1-6H3.
What are the key properties of tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane?
tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane has a molecular weight of 707.09 g/mol, XLogP of 14.46, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tripropyl-[2-[2-(trifluoromethyl)-13-(2-tripropylsilylethynyl)pentacen-6-yl]ethynyl]silane is sourced from PubChem (CID 139042994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).