20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene

C42H27BN2OSi — CID 174129898

About 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene

20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene (PubChem CID 174129898) has the molecular formula C42H27BN2OSi and a molecular weight of 614.59 g/mol. Its IUPAC name is 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene.

Molecular Properties

• Compound Name: 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
• PubChem CID: 174129898
• Molecular Formula: C42H27BN2OSi
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.20
• IUPAC Name: 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
• SMILES: C[Si]1(C)c2ccccc2N2c3cc4oc5ccccc5c4c4c3B(c3cccc1c32)n1c2ccc3ccccc3c2c2cccc-4c21
• InChI: InChI=1S/C42H27BN2OSi/c1-47(2)35-19-8-6-17-30(35)44-32-23-34-38(26-13-5-7-18-33(26)46-34)39-28-15-9-14-27-37-25-12-4-3-11-24(25)21-22-31(37)45(41(27)28)43(40(32)39)29-16-10-20-36(47)42(29)44/h3-23H,1-2H3
• InChIKey: FSFFZDNKTRDGTI-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	8.40
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 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene?

The IUPAC name of 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene (CID 174129898) is 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene.

What is the SMILES notation for 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene?

The canonical SMILES for 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene is C[Si]1(C)c2ccccc2N2c3cc4oc5ccccc5c4c4c3B(c3cccc1c32)n1c2ccc3ccccc3c2c2cccc-4c21.

What is the InChIKey of 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene?

The InChIKey is FSFFZDNKTRDGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2OSi/c1-47(2)35-19-8-6-17-30(35)44-32-23-34-38(26-13-5-7-18-33(26)46-34)39-28-15-9-14-27-37-25-12-4-3-11-24(25)21-22-31(37)45(41(27)28)43(40(32)39)29-16-10-20-36(47)42(29)44/h3-23H,1-2H3.

What are the key properties of 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene?

20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene has a molecular weight of 614.59 g/mol, XLogP of 8.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-9-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene is sourced from PubChem (CID 174129898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).