[3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane

C77H77BN2SSi — CID 167373771

About [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane

[3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane (PubChem CID 167373771) has the molecular formula C77H77BN2SSi and a molecular weight of 1101.44 g/mol. Its IUPAC name is [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane
• PubChem CID: 167373771
• Molecular Formula: C77H77BN2SSi
• Molecular Weight: 1101.44 g/mol
• Exact Mass: 1100.57
• IUPAC Name: [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane
• SMILES: Cc1cc2c3c(c1)N(c1ccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C77H77BN2SSi/c1-50-43-67-70-68(44-50)80(55-35-31-51(32-36-55)52-23-22-30-59(45-52)82(56-24-16-13-17-25-56,57-26-18-14-19-27-57)58-28-20-15-21-29-58)71-60-46-61-64(77(11,12)42-39-74(61,5)6)49-69(60)81-72(71)78(70)65-47-62-63(76(9,10)41-40-75(62,7)8)48-66(65)79(67)54-37-33-53(34-38-54)73(2,3)4/h13-38,43-49H,39-42H2,1-12H3
• InChIKey: AYELYSPMQJMDCW-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.44
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane (CID 167373771) is [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane is Cc1cc2c3c(c1)N(c1ccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane?

The InChIKey is AYELYSPMQJMDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H77BN2SSi/c1-50-43-67-70-68(44-50)80(55-35-31-51(32-36-55)52-23-22-30-59(45-52)82(56-24-16-13-17-25-56,57-26-18-14-19-27-57)58-28-20-15-21-29-58)71-60-46-61-64(77(11,12)42-39-74(61,5)6)49-69(60)81-72(71)78(70)65-47-62-63(76(9,10)41-40-75(62,7)8)48-66(65)79(67)54-37-33-53(34-38-54)73(2,3)4/h13-38,43-49H,39-42H2,1-12H3.

What are the key properties of [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane?

[3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane has a molecular weight of 1101.44 g/mol, XLogP of 16.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[12-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]phenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 167373771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).