12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene

C61H67BN2SSi — CID 167373004

About 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene

12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene (PubChem CID 167373004) has the molecular formula C61H67BN2SSi and a molecular weight of 899.19 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene
• PubChem CID: 167373004
• Molecular Formula: C61H67BN2SSi
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.49
• IUPAC Name: 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1[Si](C)(C)c1ccccc1-4)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/C61H67BN2SSi/c1-36-30-49-53-50(31-36)64(47-20-17-19-40-39-18-15-16-21-52(39)66(13,14)55(40)47)54-41-32-42-45(61(11,12)29-26-58(42,5)6)35-51(41)65-56(54)62(53)46-33-43-44(60(9,10)28-27-59(43,7)8)34-48(46)63(49)38-24-22-37(23-25-38)57(2,3)4/h15-25,30-35H,26-29H2,1-14H3
• InChIKey: LUBFURHEVYQEMC-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	14.09
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 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene (CID 167373004) is 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene is Cc1cc2c3c(c1)N(c1cccc4c1[Si](C)(C)c1ccccc1-4)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 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene?

The InChIKey is LUBFURHEVYQEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67BN2SSi/c1-36-30-49-53-50(31-36)64(47-20-17-19-40-39-18-15-16-21-52(39)66(13,14)55(40)47)54-41-32-42-45(61(11,12)29-26-58(42,5)6)35-51(41)65-56(54)62(53)46-33-43-44(60(9,10)28-27-59(43,7)8)34-48(46)63(49)38-24-22-37(23-25-38)57(2,3)4/h15-25,30-35H,26-29H2,1-14H3.

What are the key properties of 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene?

12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene has a molecular weight of 899.19 g/mol, XLogP of 14.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-18-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-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-decaene is sourced from PubChem (CID 167373004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).