[4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane

C73H91BN2SSi — CID 167371940

About [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane

[4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane (PubChem CID 167371940) has the molecular formula C73H91BN2SSi and a molecular weight of 1067.51 g/mol. Its IUPAC name is [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane
• PubChem CID: 167371940
• Molecular Formula: C73H91BN2SSi
• Molecular Weight: 1067.51 g/mol
• Exact Mass: 1066.68
• IUPAC Name: [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3cc4c(cc3-c3ccc([Si](C)(C)C)cc3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C73H91BN2SSi/c1-66(2,3)45-24-26-47(27-25-45)75-60-36-46(67(4,5)6)37-61-63(60)74(65-64(75)50-39-52-56(43-62(50)77-65)73(17,18)35-31-69(52,9)10)57-40-53-55(72(15,16)34-32-70(53,11)12)42-59(57)76(61)58-41-54-51(68(7,8)30-33-71(54,13)14)38-49(58)44-22-28-48(29-23-44)78(19,20)21/h22-29,36-43H,30-35H2,1-21H3
• InChIKey: XRMQGFSXRXGDFQ-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.51
LogP ≤ 5	18.84
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)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane (CID 167371940) is [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3cc4c(cc3-c3ccc([Si](C)(C)C)cc3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

The InChIKey is XRMQGFSXRXGDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H91BN2SSi/c1-66(2,3)45-24-26-47(27-25-45)75-60-36-46(67(4,5)6)37-61-63(60)74(65-64(75)50-39-52-56(43-62(50)77-65)73(17,18)35-31-69(52,9)10)57-40-53-55(72(15,16)34-32-70(53,11)12)42-59(57)76(61)58-41-54-51(68(7,8)30-33-71(54,13)14)38-49(58)44-22-28-48(29-23-44)78(19,20)21/h22-29,36-43H,30-35H2,1-21H3.

What are the key properties of [4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane?

[4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane has a molecular weight of 1067.51 g/mol, XLogP of 18.84, 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)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 167371940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).