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

C46H54Si2 — CID 58202764

About 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

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 (PubChem CID 58202764) has the molecular formula C46H54Si2 and a molecular weight of 663.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58202764
• Molecular Formula: C46H54Si2
• Molecular Weight: 663.11 g/mol
• Exact Mass: 662.38
• IUPAC Name: 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
• SMILES: C=CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C=C)c2cc3ccccc3cc12)(C(C)C)C(C)C
• InChI: InChI=1S/C46H54Si2/c1-13-35(11)47(31(3)4,32(5)6)25-23-41-43-27-37-19-15-17-21-39(37)29-45(43)42(24-26-48(33(7)8,34(9)10)36(12)14-2)46-30-40-22-18-16-20-38(40)28-44(41)46/h13-22,27-36H,1-2H2,3-12H3
• InChIKey: RQHCRKKJPFGHJQ-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.11
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C=C)c2cc3ccccc3cc12)(C(C)C)C(C)C.

What is the InChIKey of 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?

The InChIKey is RQHCRKKJPFGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Si2/c1-13-35(11)47(31(3)4,32(5)6)25-23-41-43-27-37-19-15-17-21-39(37)29-45(43)42(24-26-48(33(7)8,34(9)10)36(12)14-2)46-30-40-22-18-16-20-38(40)28-44(41)46/h13-22,27-36H,1-2H2,3-12H3.

What are the key properties of 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?

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 has a molecular weight of 663.11 g/mol, XLogP of 13.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58202764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).