7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene

C43H27BN2O — CID 174016781

About 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene

7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene (PubChem CID 174016781) has the molecular formula C43H27BN2O and a molecular weight of 598.51 g/mol. Its IUPAC name is 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene.

Molecular Properties

• Compound Name: 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
• PubChem CID: 174016781
• Molecular Formula: C43H27BN2O
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.22
• IUPAC Name: 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
• SMILES: CC1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4c(oc5ccccc54)c32)-c2cccc3c4cc5ccccc5cc4n1c23
• InChI: InChI=1S/C43H27BN2O/c1-43(2)32-16-6-7-19-35(32)45-40-33(43)17-10-18-34(40)44-38-30(23-31-26-13-5-8-20-37(26)47-42(31)41(38)45)28-15-9-14-27-29-21-24-11-3-4-12-25(24)22-36(29)46(44)39(27)28/h3-23H,1-2H3
• InChIKey: NIPAIBRTJRUGMH-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	9.90
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-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

The IUPAC name of 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene (CID 174016781) is 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene.

What is the SMILES notation for 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

The canonical SMILES for 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene is CC1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4c(oc5ccccc54)c32)-c2cccc3c4cc5ccccc5cc4n1c23.

What is the InChIKey of 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

The InChIKey is NIPAIBRTJRUGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2O/c1-43(2)32-16-6-7-19-35(32)45-40-33(43)17-10-18-34(40)44-38-30(23-31-26-13-5-8-20-37(26)47-42(31)41(38)45)28-15-9-14-27-29-21-24-11-3-4-12-25(24)22-36(29)46(44)39(27)28/h3-23H,1-2H3.

What are the key properties of 7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene has a molecular weight of 598.51 g/mol, XLogP of 9.90, 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-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene is sourced from PubChem (CID 174016781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).