2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane

C40H46Si2 — CID 91570455

IUPAC2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
SMILESCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CC)(CC)C(C)C)c2cc3ccccc3cc12)(CC)C(C)C
InChIInChI=1S/C40H46Si2/c1-9-41(10-2,29(5)6)23-21-35-37-25-31-17-13-15-19-33(31)27-39(37)36(22-24-42(11-3,12-4)30(7)8)40-28-34-20-16-14-18-32(34)26-38(35)40/h13-20,25-30H,9-12H2,1-8H3
InChIKeyZLLIMAVDOWVHLP-UHFFFAOYSA-N
MW582.98 g/mol
LogP11.88
Rot. Bonds6

About 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane

2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane (PubChem CID 91570455) has the molecular formula C40H46Si2 and a molecular weight of 582.98 g/mol. Its IUPAC name is 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane.

Molecular Properties

Compound Name2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
PubChem CID91570455
Molecular FormulaC40H46Si2
Molecular Weight582.98 g/mol
Exact Mass582.31
IUPAC Name2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
SMILESCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CC)(CC)C(C)C)c2cc3ccccc3cc12)(CC)C(C)C
InChIInChI=1S/C40H46Si2/c1-9-41(10-2,29(5)6)23-21-35-37-25-31-17-13-15-19-33(31)27-39(37)36(22-24-42(11-3,12-4)30(7)8)40-28-34-20-16-14-18-32(34)26-38(35)40/h13-20,25-30H,9-12H2,1-8H3
InChIKeyZLLIMAVDOWVHLP-UHFFFAOYSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 511.88
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

but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 90737082
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
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
1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone
CID 58202769
propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane
CID 58202754
trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 87137313
but-3-en-2-yl-[2-[13-[2-[but-3-en-2-yl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 58202764
cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 58202756
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 140564030
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944

Frequently Asked Questions

What is the IUPAC name of 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane?
The IUPAC name of 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane (CID 91570455) is 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane.
What is the SMILES notation for 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane?
The canonical SMILES for 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane is CC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CC)(CC)C(C)C)c2cc3ccccc3cc12)(CC)C(C)C.
What is the InChIKey of 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane?
The InChIKey is ZLLIMAVDOWVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Si2/c1-9-41(10-2,29(5)6)23-21-35-37-25-31-17-13-15-19-33(31)27-39(37)36(22-24-42(11-3,12-4)30(7)8)40-28-34-20-16-14-18-32(34)26-38(35)40/h13-20,25-30H,9-12H2,1-8H3.
What are the key properties of 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane?
2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane has a molecular weight of 582.98 g/mol, XLogP of 11.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane is sourced from PubChem (CID 91570455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).