spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]

C52H29BN2SSi — CID 174129953

About spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]

spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole] (PubChem CID 174129953) has the molecular formula C52H29BN2SSi and a molecular weight of 752.78 g/mol. Its IUPAC name is spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]
• PubChem CID: 174129953
• Molecular Formula: C52H29BN2SSi
• Molecular Weight: 752.78 g/mol
• Exact Mass: 752.19
• IUPAC Name: spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]
• SMILES: c1ccc2c(c1)-c1ccccc1[Si]21c2ccccc2N2c3cc4sc5ccccc5c4c4c3B(c3cccc1c32)n1c2cc3ccccc3cc2c2cccc-4c21
• InChI: InChI=1S/C52H29BN2SSi/c1-2-14-31-28-40-37(27-30(31)13-1)34-18-11-19-36-49-48-35-17-3-7-22-42(35)56-43(48)29-41-50(49)53(55(40)51(34)36)38-20-12-26-47-52(38)54(41)39-21-6-10-25-46(39)57(47)44-23-8-4-15-32(44)33-16-5-9-24-45(33)57/h1-29H
• InChIKey: PCWREGCMORKYKU-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.78
LogP ≤ 5	9.40
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 spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]?

The IUPAC name of spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole] (CID 174129953) is spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole].

What is the SMILES notation for spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]?

The canonical SMILES for spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole] is c1ccc2c(c1)-c1ccccc1[Si]21c2ccccc2N2c3cc4sc5ccccc5c4c4c3B(c3cccc1c32)n1c2cc3ccccc3cc2c2cccc-4c21.

What is the InChIKey of spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]?

The InChIKey is PCWREGCMORKYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29BN2SSi/c1-2-14-31-28-40-37(27-30(31)13-1)34-18-11-19-36-49-48-35-17-3-7-22-42(35)56-43(48)29-41-50(49)53(55(40)51(34)36)38-20-12-26-47-52(38)54(41)39-21-6-10-25-46(39)57(47)44-23-8-4-15-32(44)33-16-5-9-24-45(33)57/h1-29H.

What are the key properties of spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]?

spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole] has a molecular weight of 752.78 g/mol, XLogP of 9.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 174129953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).