7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene

C42H27BN2OSi — CID 174130065

About 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene

7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene (PubChem CID 174130065) has the molecular formula C42H27BN2OSi and a molecular weight of 614.59 g/mol. Its IUPAC name is 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene.

Molecular Properties

• Compound Name: 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene
• PubChem CID: 174130065
• Molecular Formula: C42H27BN2OSi
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.20
• IUPAC Name: 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene
• SMILES: C[Si]1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4c(oc5ccccc54)c32)-c2cccc3c4c5ccccc5ccc4n1c23
• InChI: InChI=1S/C42H27BN2OSi/c1-47(2)35-19-8-6-17-32(35)44-40-31(16-10-20-36(40)47)43-38-29(23-30-26-13-5-7-18-34(26)46-42(30)41(38)44)27-14-9-15-28-37-25-12-4-3-11-24(25)21-22-33(37)45(43)39(27)28/h3-23H,1-2H3
• InChIKey: KNDJXFKGAHSMDC-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 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene?

The IUPAC name of 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene (CID 174130065) is 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene.

What is the SMILES notation for 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene?

The canonical SMILES for 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene is C[Si]1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4c(oc5ccccc54)c32)-c2cccc3c4c5ccccc5ccc4n1c23.

What is the InChIKey of 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene?

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

What are the key properties of 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene?

7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-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 7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene is sourced from PubChem (CID 174130065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).