[1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane

C64H72P2 — CID 102172132

About [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane

[1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 102172132) has the molecular formula C64H72P2 and a molecular weight of 903.23 g/mol. Its IUPAC name is [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

• Compound Name: [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane
• PubChem CID: 102172132
• Molecular Formula: C64H72P2
• Molecular Weight: 903.23 g/mol
• Exact Mass: 902.51
• IUPAC Name: [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(/P=C(\C#CC#Cc2ccc(C#CC#C/C(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c3ccccc3)cc2)c2ccccc2)c(C(C)(C)C)c1
• InChI: InChI=1S/C64H72P2/c1-59(2,3)49-41-51(61(7,8)9)57(52(42-49)62(10,11)12)65-55(47-31-21-19-22-32-47)35-27-25-29-45-37-39-46(40-38-45)30-26-28-36-56(48-33-23-20-24-34-48)66-58-53(63(13,14)15)43-50(60(4,5)6)44-54(58)64(16,17)18/h19-24,31-34,37-44H,1-18H3
• InChIKey: KKIXZQXDIDKNCG-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.23
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane?

The IUPAC name of [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane (CID 102172132) is [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane.

What is the SMILES notation for [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane?

The canonical SMILES for [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane is CC(C)(C)c1cc(C(C)(C)C)c(/P=C(\C#CC#Cc2ccc(C#CC#C/C(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c3ccccc3)cc2)c2ccccc2)c(C(C)(C)C)c1.

What is the InChIKey of [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane?

The InChIKey is KKIXZQXDIDKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72P2/c1-59(2,3)49-41-51(61(7,8)9)57(52(42-49)62(10,11)12)65-55(47-31-21-19-22-32-47)35-27-25-29-45-37-39-46(40-38-45)30-26-28-36-56(48-33-23-20-24-34-48)66-58-53(63(13,14)15)43-50(60(4,5)6)44-54(58)64(16,17)18/h19-24,31-34,37-44H,1-18H3.

What are the key properties of [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane?

[1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 903.23 g/mol, XLogP of 15.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 102172132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).