2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane

C53H50Br4N4Si — CID 11457486

About 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane

2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane (PubChem CID 11457486) has the molecular formula C53H50Br4N4Si and a molecular weight of 1090.71 g/mol. Its IUPAC name is 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
• PubChem CID: 11457486
• Molecular Formula: C53H50Br4N4Si
• Molecular Weight: 1090.71 g/mol
• Exact Mass: 1086.05
• IUPAC Name: 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#C[Si](C)(C)C)c2)cc1Br
• InChI: InChI=1S/C53H50Br4N4Si/c1-31-20-40(52(5,6)7)21-32(2)46(31)50(60-58)48-42(54)27-37(28-43(48)55)16-14-35-24-36(26-39(25-35)18-19-62(11,12)13)15-17-38-29-44(56)49(45(57)30-38)51(61-59)47-33(3)22-41(23-34(47)4)53(8,9)10/h20-30H,1-13H3
• InChIKey: ACSQLPNSNJCJJK-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 72.80 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.71
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?

The IUPAC name of 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane (CID 11457486) is 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane.

What is the SMILES notation for 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?

The canonical SMILES for 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane is Cc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c(C(=[N+]=[N-])c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#C[Si](C)(C)C)c2)cc1Br.

What is the InChIKey of 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?

The InChIKey is ACSQLPNSNJCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50Br4N4Si/c1-31-20-40(52(5,6)7)21-32(2)46(31)50(60-58)48-42(54)27-37(28-43(48)55)16-14-35-24-36(26-39(25-35)18-19-62(11,12)13)15-17-38-29-44(56)49(45(57)30-38)51(61-59)47-33(3)22-41(23-34(47)4)53(8,9)10/h20-30H,1-13H3.

What are the key properties of 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?

2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane has a molecular weight of 1090.71 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 11457486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).