20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene

C43H27BN2S — CID 174017338

About 20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene

20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene (PubChem CID 174017338) has the molecular formula C43H27BN2S and a molecular weight of 614.58 g/mol. Its IUPAC name is 20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
• PubChem CID: 174017338
• Molecular Formula: C43H27BN2S
• Molecular Weight: 614.58 g/mol
• Exact Mass: 614.20
• IUPAC Name: 20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
• SMILES: CC1(C)c2ccccc2N2c3cc4c(sc5ccccc54)c4c3B(c3cccc1c32)n1c2c-4cccc2c2ccc3ccccc3c21
• InChI: InChI=1S/C43H27BN2S/c1-43(2)31-16-6-7-19-34(31)45-35-23-30-26-13-5-8-20-36(26)47-42(30)37-29-15-9-14-27-28-22-21-24-11-3-4-12-25(24)39(28)46(40(27)29)44(38(35)37)33-18-10-17-32(43)41(33)45/h3-23H,1-2H3
• InChIKey: GPNZYDGSXBBZDB-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	10.37
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-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene (CID 174017338) is 20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),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-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene is CC1(C)c2ccccc2N2c3cc4c(sc5ccccc54)c4c3B(c3cccc1c32)n1c2c-4cccc2c2ccc3ccccc3c21.

What is the InChIKey of 20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene?

The InChIKey is GPNZYDGSXBBZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2S/c1-43(2)31-16-6-7-19-34(31)45-35-23-30-26-13-5-8-20-36(26)47-42(30)37-29-15-9-14-27-28-22-21-24-11-3-4-12-25(24)39(28)46(40(27)29)44(38(35)37)33-18-10-17-32(43)41(33)45/h3-23H,1-2H3.

What are the key properties of 20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene?

20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene has a molecular weight of 614.58 g/mol, XLogP of 10.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene is sourced from PubChem (CID 174017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).