1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone

C42H46O2Si2 — CID 58202769

About 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone

1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone (PubChem CID 58202769) has the molecular formula C42H46O2Si2 and a molecular weight of 639.00 g/mol. Its IUPAC name is 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone
• PubChem CID: 58202769
• Molecular Formula: C42H46O2Si2
• Molecular Weight: 639.00 g/mol
• Exact Mass: 638.30
• IUPAC Name: 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone
• SMILES: CC(=O)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)=O)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C
• InChI: InChI=1S/C42H46O2Si2/c1-27(2)45(28(3)4,31(9)43)21-19-37-39-23-33-15-11-13-17-35(33)25-41(39)38(20-22-46(29(5)6,30(7)8)32(10)44)42-26-36-18-14-12-16-34(36)24-40(37)42/h11-18,23-30H,1-10H3
• InChIKey: JGRCNTUIQVAXSP-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.00
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone?

The IUPAC name of 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone (CID 58202769) is 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone.

What is the SMILES notation for 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone?

The canonical SMILES for 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone is CC(=O)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)=O)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.

What is the InChIKey of 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone?

The InChIKey is JGRCNTUIQVAXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O2Si2/c1-27(2)45(28(3)4,31(9)43)21-19-37-39-23-33-15-11-13-17-35(33)25-41(39)38(20-22-46(29(5)6,30(7)8)32(10)44)42-26-36-18-14-12-16-34(36)24-40(37)42/h11-18,23-30H,1-10H3.

What are the key properties of 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone?

1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone has a molecular weight of 639.00 g/mol, XLogP of 10.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone is sourced from PubChem (CID 58202769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).