5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

C59H54BN3Si — CID 166013316

About 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (PubChem CID 166013316) has the molecular formula C59H54BN3Si and a molecular weight of 844.00 g/mol. Its IUPAC name is 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• PubChem CID: 166013316
• Molecular Formula: C59H54BN3Si
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.42
• IUPAC Name: 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• SMILES: Cc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4[Si]4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C
• InChI: InChI=1S/C59H54BN3Si/c1-37-33-42-55-44(34-37)60-43-22-18-21-41-54(43)62(58(4)31-16-14-29-56(41,58)2)47-35-38(36-48(53(47)60)63(55)59(5)32-17-15-30-57(42,59)3)61-45-23-8-12-27-51(45)64(52-28-13-9-24-46(52)61)49-25-10-6-19-39(49)40-20-7-11-26-50(40)64/h6-13,18-28,33-36H,14-17,29-32H2,1-5H3
• InChIKey: BPNVEPNIBCOHSE-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	9.76
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 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The IUPAC name of 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (CID 166013316) is 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is Cc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4[Si]4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C.

What is the InChIKey of 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The InChIKey is BPNVEPNIBCOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54BN3Si/c1-37-33-42-55-44(34-37)60-43-22-18-21-41-54(43)62(58(4)31-16-14-29-56(41,58)2)47-35-38(36-48(53(47)60)63(55)59(5)32-17-15-30-57(42,59)3)61-45-23-8-12-27-51(45)64(52-28-13-9-24-46(52)61)49-25-10-6-19-39(49)40-20-7-11-26-50(40)64/h6-13,18-28,33-36H,14-17,29-32H2,1-5H3.

What are the key properties of 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] has a molecular weight of 844.00 g/mol, XLogP of 9.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 166013316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).