spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]

C52H29BN2OSi — CID 174129847

About spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]

spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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 174129847) has the molecular formula C52H29BN2OSi and a molecular weight of 736.72 g/mol. Its IUPAC name is spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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: 174129847
• Molecular Formula: C52H29BN2OSi
• Molecular Weight: 736.72 g/mol
• Exact Mass: 736.21
• IUPAC Name: spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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]21c2ccccc2N2c3cc4c(oc5ccccc54)c4c3B(c3cccc1c32)n1c2cc3ccccc3cc2c2cccc-4c21
• InChI: InChI=1S/C52H29BN2OSi/c1-2-14-31-28-41-37(27-30(31)13-1)35-18-11-19-36-48-49-42(29-38-32-15-3-7-22-43(32)56-52(38)48)54-40-21-6-10-25-46(40)57(44-23-8-4-16-33(44)34-17-5-9-24-45(34)57)47-26-12-20-39(51(47)54)53(49)55(41)50(35)36/h1-29H
• InChIKey: ITCZJDPCCPLOOW-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	8.94
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[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole] (CID 174129847) is spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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]21c2ccccc2N2c3cc4c(oc5ccccc54)c4c3B(c3cccc1c32)n1c2cc3ccccc3cc2c2cccc-4c21.

What is the InChIKey of spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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 ITCZJDPCCPLOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29BN2OSi/c1-2-14-31-28-41-37(27-30(31)13-1)35-18-11-19-36-48-49-42(29-38-32-15-3-7-22-43(32)56-52(38)48)54-40-21-6-10-25-46(40)57(44-23-8-4-16-33(44)34-17-5-9-24-45(34)57)47-26-12-20-39(51(47)54)53(49)55(41)50(35)36/h1-29H.

What are the key properties of spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]?

spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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 736.72 g/mol, XLogP of 8.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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 174129847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).