2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one

C51H58Br2OSi2 — CID 134977261

About 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one

2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 134977261) has the molecular formula C51H58Br2OSi2 and a molecular weight of 903.00 g/mol. Its IUPAC name is 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
• PubChem CID: 134977261
• Molecular Formula: C51H58Br2OSi2
• Molecular Weight: 903.00 g/mol
• Exact Mass: 900.24
• IUPAC Name: 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
• SMILES: CC(C)[Si](C#Cc1ccc(C2=C(c3ccc(Br)cc3)C(=O)C(c3ccc(Br)cc3)=C2c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1)(C(C)C)C(C)C
• InChI: InChI=1S/C51H58Br2OSi2/c1-33(2)55(34(3)4,35(5)6)31-29-39-13-17-41(18-14-39)47-48(42-19-15-40(16-20-42)30-32-56(36(7)8,37(9)10)38(11)12)50(44-23-27-46(53)28-24-44)51(54)49(47)43-21-25-45(52)26-22-43/h13-28,33-38H,1-12H3
• InChIKey: DIEBWYXAOMUGOC-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one?

The IUPAC name of 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one (CID 134977261) is 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one.

What is the SMILES notation for 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one?

The canonical SMILES for 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one is CC(C)[Si](C#Cc1ccc(C2=C(c3ccc(Br)cc3)C(=O)C(c3ccc(Br)cc3)=C2c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1)(C(C)C)C(C)C.

What is the InChIKey of 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one?

The InChIKey is DIEBWYXAOMUGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58Br2OSi2/c1-33(2)55(34(3)4,35(5)6)31-29-39-13-17-41(18-14-39)47-48(42-19-15-40(16-20-42)30-32-56(36(7)8,37(9)10)38(11)12)50(44-23-27-46(53)28-24-44)51(54)49(47)43-21-25-45(52)26-22-43/h13-28,33-38H,1-12H3.

What are the key properties of 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one?

2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 903.00 g/mol, XLogP of 15.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(4-bromophenyl)-3,4-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 134977261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).