4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane

C84H126Si6 — CID 15047163

About 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane

4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane (PubChem CID 15047163) has the molecular formula C84H126Si6 and a molecular weight of 1304.45 g/mol. Its IUPAC name is 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane
• PubChem CID: 15047163
• Molecular Formula: C84H126Si6
• Molecular Weight: 1304.45 g/mol
• Exact Mass: 1302.85
• IUPAC Name: 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](C#CC#Cc1c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c1C#CC#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C84H126Si6/c1-61(2)85(62(3)4,63(5)6)55-43-37-49-79-80(50-38-44-56-86(64(7)8,65(9)10)66(11)12)82(52-40-46-58-88(70(19)20,71(21)22)72(23)24)84(54-42-48-60-90(76(31)32,77(33)34)78(35)36)83(53-41-47-59-89(73(25)26,74(27)28)75(29)30)81(79)51-39-45-57-87(67(13)14,68(15)16)69(17)18/h61-78H,1-36H3
• InChIKey: JYLNABYSZPDETM-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.45
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane?

The IUPAC name of 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane (CID 15047163) is 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane?

The canonical SMILES for 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane is CC(C)[Si](C#CC#Cc1c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c(C#CC#C[Si](C(C)C)(C(C)C)C(C)C)c1C#CC#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane?

The InChIKey is JYLNABYSZPDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126Si6/c1-61(2)85(62(3)4,63(5)6)55-43-37-49-79-80(50-38-44-56-86(64(7)8,65(9)10)66(11)12)82(52-40-46-58-88(70(19)20,71(21)22)72(23)24)84(54-42-48-60-90(76(31)32,77(33)34)78(35)36)83(53-41-47-59-89(73(25)26,74(27)28)75(29)30)81(79)51-39-45-57-87(67(13)14,68(15)16)69(17)18/h61-78H,1-36H3.

What are the key properties of 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane?

4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane has a molecular weight of 1304.45 g/mol, XLogP of 23.12, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,4,5,6-pentakis[4-tri(propan-2-yl)silylbuta-1,3-diynyl]phenyl]buta-1,3-diynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 15047163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).