[4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane

C64H77BN2SSi — CID 167384520

About [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane

[4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane (PubChem CID 167384520) has the molecular formula C64H77BN2SSi and a molecular weight of 945.30 g/mol. Its IUPAC name is [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane
• PubChem CID: 167384520
• Molecular Formula: C64H77BN2SSi
• Molecular Weight: 945.30 g/mol
• Exact Mass: 944.57
• IUPAC Name: [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane
• SMILES: CC(C)c1ccc2c(c1)B1c3sc4cc5c(cc4c3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc([Si](C)(C)C)cc1)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C64H77BN2SSi/c1-39(2)41-21-29-53-51(33-41)65-57-54(35-44(62(9,10)11)36-55(57)67(53)52-30-24-43(61(6,7)8)34-47(52)40-19-27-46(28-20-40)69(16,17)18)66(45-25-22-42(23-26-45)60(3,4)5)58-48-37-49-50(38-56(48)68-59(58)65)64(14,15)32-31-63(49,12)13/h19-30,33-39H,31-32H2,1-18H3
• InChIKey: VZGUBOJJBFRVMV-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.30
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

The IUPAC name of [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane (CID 167384520) is [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane is CC(C)c1ccc2c(c1)B1c3sc4cc5c(cc4c3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc([Si](C)(C)C)cc1)C(C)(C)CCC5(C)C.

What is the InChIKey of [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

The InChIKey is VZGUBOJJBFRVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H77BN2SSi/c1-39(2)41-21-29-53-51(33-41)65-57-54(35-44(62(9,10)11)36-55(57)67(53)52-30-24-43(61(6,7)8)34-47(52)40-19-27-46(28-20-40)69(16,17)18)66(45-25-22-42(23-26-45)60(3,4)5)58-48-37-49-50(38-56(48)68-59(58)65)64(14,15)32-31-63(49,12)13/h19-30,33-39H,31-32H2,1-18H3.

What are the key properties of [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane?

[4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane has a molecular weight of 945.30 g/mol, XLogP of 16.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 167384520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).