6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene

C44H28BN3S — CID 176590011

About 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene

6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene (PubChem CID 176590011) has the molecular formula C44H28BN3S and a molecular weight of 641.61 g/mol. Its IUPAC name is 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene.

Molecular Properties

• Compound Name: 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene
• PubChem CID: 176590011
• Molecular Formula: C44H28BN3S
• Molecular Weight: 641.61 g/mol
• Exact Mass: 641.21
• IUPAC Name: 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2ccnc4c2n3B2c3c(cc5sc6ccccc6c5c3-4)-n3c4ccccc4c4cccc2c43)c(C)c1
• InChI: InChI=1S/C44H28BN3S/c1-23-19-24(2)38(25(3)20-23)26-15-16-34-31(21-26)29-17-18-46-42-40-39-30-10-5-7-14-36(30)49-37(39)22-35-41(40)45(48(34)44(29)42)32-12-8-11-28-27-9-4-6-13-33(27)47(35)43(28)32/h4-22H,1-3H3
• InChIKey: NJTAUAFEYWZBNH-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.61
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene?

The IUPAC name of 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene (CID 176590011) is 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene.

What is the SMILES notation for 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene?

The canonical SMILES for 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene is Cc1cc(C)c(-c2ccc3c(c2)c2ccnc4c2n3B2c3c(cc5sc6ccccc6c5c3-4)-n3c4ccccc4c4cccc2c43)c(C)c1.

What is the InChIKey of 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene?

The InChIKey is NJTAUAFEYWZBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN3S/c1-23-19-24(2)38(25(3)20-23)26-15-16-34-31(21-26)29-17-18-46-42-40-39-30-10-5-7-14-36(30)49-37(39)22-35-41(40)45(48(34)44(29)42)32-12-8-11-28-27-9-4-6-13-33(27)47(35)43(28)32/h4-22H,1-3H3.

What are the key properties of 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene?

6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene has a molecular weight of 641.61 g/mol, XLogP of 10.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene is sourced from PubChem (CID 176590011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).