1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane

C57H48Si — CID 162196732

IUPAC1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
SMILESC#Cc1cccc2cc3cc4cc5ccccc5cc4cc3cc12.CC(C)[Si](C#Cc1cccc2cc3cc4cc5ccccc5cc4cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C33H34Si.C24H14/c1-22(2)34(23(3)4,24(5)6)15-14-25-12-9-13-28-18-31-19-29-16-26-10-7-8-11-27(26)17-30(29)20-32(31)21-33(25)28;1-2-16-8-5-9-19-12-22-13-20-10-17-6-3-4-7-18(17)11-21(20)14-23(22)15-24(16)19/h7-13,16-24H,1-6H3;1,3-15H
InChIKeyZRARDXIOUSOMNM-UHFFFAOYSA-N
MW761.10 g/mol
LogP16.15
Rot. Bonds3

About 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane

1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane (PubChem CID 162196732) has the molecular formula C57H48Si and a molecular weight of 761.10 g/mol. Its IUPAC name is 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
PubChem CID162196732
Molecular FormulaC57H48Si
Molecular Weight761.10 g/mol
Exact Mass760.35
IUPAC Name1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
SMILESC#Cc1cccc2cc3cc4cc5ccccc5cc4cc3cc12.CC(C)[Si](C#Cc1cccc2cc3cc4cc5ccccc5cc4cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C33H34Si.C24H14/c1-22(2)34(23(3)4,24(5)6)15-14-25-12-9-13-28-18-31-19-29-16-26-10-7-8-11-27(26)17-30(29)20-32(31)21-33(25)28;1-2-16-8-5-9-19-12-22-13-20-10-17-6-3-4-7-18(17)11-21(20)14-23(22)15-24(16)19/h7-13,16-24H,1-6H3;1,3-15H
InChIKeyZRARDXIOUSOMNM-UHFFFAOYSA-N
XLogP16.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.10
LogP ≤ 516.15
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

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
CID 174880137
CID 174880137
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
tri(propan-2-yl)-[2-[5-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]ethynyl]silane
CID 169050439
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
2-[6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 172770532
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
2-[4-[2-[diphenyl(propan-2-yl)silyl]ethynyl]pentacen-1-yl]ethynyl-diphenyl-propan-2-ylsilane
CID 91174903
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
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

Frequently Asked Questions

What is the IUPAC name of 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane?
The IUPAC name of 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane (CID 162196732) is 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane is C#Cc1cccc2cc3cc4cc5ccccc5cc4cc3cc12.CC(C)[Si](C#Cc1cccc2cc3cc4cc5ccccc5cc4cc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane?
The InChIKey is ZRARDXIOUSOMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Si.C24H14/c1-22(2)34(23(3)4,24(5)6)15-14-25-12-9-13-28-18-31-19-29-16-26-10-7-8-11-27(26)17-30(29)20-32(31)21-33(25)28;1-2-16-8-5-9-19-12-22-13-20-10-17-6-3-4-7-18(17)11-21(20)14-23(22)15-24(16)19/h7-13,16-24H,1-6H3;1,3-15H.
What are the key properties of 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane?
1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane has a molecular weight of 761.10 g/mol, XLogP of 16.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 162196732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).