[4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane

C72H89BN2SSi — CID 174044795

About [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane

[4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane (PubChem CID 174044795) has the molecular formula C72H89BN2SSi and a molecular weight of 1053.48 g/mol. Its IUPAC name is [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane.

Molecular Properties

• Compound Name: [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane
• PubChem CID: 174044795
• Molecular Formula: C72H89BN2SSi
• Molecular Weight: 1053.48 g/mol
• Exact Mass: 1052.66
• IUPAC Name: [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane
• SMILES: C[SiH](C)c1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6c2cc(C(C)(C)C)cc6N(c2ccc(C(C)(C)C)cc2)c2sc6cc7c(cc6c24)C(C)(C)CCC7(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C72H89BN2SSi/c1-65(2,3)44-23-25-46(26-24-44)74-59-35-45(66(4,5)6)36-60-63(59)73(62-49-38-51-55(42-61(49)76-64(62)74)72(17,18)34-30-68(51,9)10)56-39-52-54(71(15,16)33-31-69(52,11)12)41-58(56)75(60)57-40-53-50(67(7,8)29-32-70(53,13)14)37-48(57)43-21-27-47(28-22-43)77(19)20/h21-28,35-42,77H,29-34H2,1-20H3
• InChIKey: PYQSZVBTGCFPMG-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.48
LogP ≤ 5	17.99
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-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane?

The IUPAC name of [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane (CID 174044795) is [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane.

What is the SMILES notation for [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane?

The canonical SMILES for [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane is C[SiH](C)c1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6c2cc(C(C)(C)C)cc6N(c2ccc(C(C)(C)C)cc2)c2sc6cc7c(cc6c24)C(C)(C)CCC7(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane?

The InChIKey is PYQSZVBTGCFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H89BN2SSi/c1-65(2,3)44-23-25-46(26-24-44)74-59-35-45(66(4,5)6)36-60-63(59)73(62-49-38-51-55(42-61(49)76-64(62)74)72(17,18)34-30-68(51,9)10)56-39-52-54(71(15,16)33-31-69(52,11)12)41-58(56)75(60)57-40-53-50(67(7,8)29-32-70(53,13)14)37-48(57)43-21-27-47(28-22-43)77(19)20/h21-28,35-42,77H,29-34H2,1-20H3.

What are the key properties of [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane?

[4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane has a molecular weight of 1053.48 g/mol, XLogP of 17.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-dimethylsilane is sourced from PubChem (CID 174044795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).