2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

C42H40OSi — CID 102596941

IUPAC2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCOc1ccc(C#Cc2c3cc4ccccc4cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C42H40OSi/c1-28(2)44(29(3)4,30(5)6)23-22-38-41-26-34-14-10-8-12-32(34)24-39(41)37(21-18-31-16-19-36(43-7)20-17-31)40-25-33-13-9-11-15-35(33)27-42(38)40/h8-17,19-20,24-30H,1-7H3
InChIKeyNYSITCHLBZKNDT-UHFFFAOYSA-N
MW588.87 g/mol
LogP11.28
Rot. Bonds4

About 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 102596941) has the molecular formula C42H40OSi and a molecular weight of 588.87 g/mol. Its IUPAC name is 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID102596941
Molecular FormulaC42H40OSi
Molecular Weight588.87 g/mol
Exact Mass588.28
IUPAC Name2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCOc1ccc(C#Cc2c3cc4ccccc4cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C42H40OSi/c1-28(2)44(29(3)4,30(5)6)23-22-38-41-26-34-14-10-8-12-32(34)24-39(41)37(21-18-31-16-19-36(43-7)20-17-31)40-25-33-13-9-11-15-35(33)27-42(38)40/h8-17,19-20,24-30H,1-7H3
InChIKeyNYSITCHLBZKNDT-UHFFFAOYSA-N
XLogP11.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
N-[4-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]phenyl]carbamodithioate
CID 132991223
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
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
2-(2,6-dimethoxynaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane
CID 169050369
tri(propan-2-yl)-[2-[22-[2-tri(propan-2-yl)silylethynyl]-7-octacyclo[21.7.1.18,12.02,21.04,19.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaenyl]ethynyl]silane
CID 102345338
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane
CID 171612357

Frequently Asked Questions

What is the IUPAC name of 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (CID 102596941) is 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is COc1ccc(C#Cc2c3cc4ccccc4cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc4ccccc4cc23)cc1.
What is the InChIKey of 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is NYSITCHLBZKNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40OSi/c1-28(2)44(29(3)4,30(5)6)23-22-38-41-26-34-14-10-8-12-32(34)24-39(41)37(21-18-31-16-19-36(43-7)20-17-31)40-25-33-13-9-11-15-35(33)27-42(38)40/h8-17,19-20,24-30H,1-7H3.
What are the key properties of 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 588.87 g/mol, XLogP of 11.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102596941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).