6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene

C45H39BN2S — CID 174141626

About 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene

6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene (PubChem CID 174141626) has the molecular formula C45H39BN2S and a molecular weight of 650.70 g/mol. Its IUPAC name is 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene.

Molecular Properties

• Compound Name: 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene
• PubChem CID: 174141626
• Molecular Formula: C45H39BN2S
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.29
• IUPAC Name: 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene
• SMILES: CCCCc1ccc2c(c1)c1cccc3c1n2B1c2cccc4c2N(c2ccccc2S4(C)C)c2cc4c(c-3c21)-c1ccccc1C4(C)C
• InChI: InChI=1S/C45H39BN2S/c1-6-7-14-27-23-24-35-31(25-27)28-16-12-17-30-41-40-29-15-8-9-18-32(29)45(2,3)33(40)26-37-42(41)46(48(35)43(28)30)34-19-13-22-39-44(34)47(37)36-20-10-11-21-38(36)49(39,4)5/h8-13,15-26H,6-7,14H2,1-5H3
• InChIKey: PIMHAPVELTZKQN-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene?

The IUPAC name of 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene (CID 174141626) is 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene.

What is the SMILES notation for 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene?

The canonical SMILES for 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene is CCCCc1ccc2c(c1)c1cccc3c1n2B1c2cccc4c2N(c2ccccc2S4(C)C)c2cc4c(c-3c21)-c1ccccc1C4(C)C.

What is the InChIKey of 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene?

The InChIKey is PIMHAPVELTZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39BN2S/c1-6-7-14-27-23-24-35-31(25-27)28-16-12-17-30-41-40-29-15-8-9-18-32(29)45(2,3)33(40)26-37-42(41)46(48(35)43(28)30)34-19-13-22-39-44(34)47(37)36-20-10-11-21-38(36)49(39,4)5/h8-13,15-26H,6-7,14H2,1-5H3.

What are the key properties of 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene?

6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene has a molecular weight of 650.70 g/mol, XLogP of 10.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-22,22,33,33-tetramethyl-33λ4-thia-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.015,23.016,21.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16,18,20,23,25(39),27,29,31,34,36,38(40)-octadecaene is sourced from PubChem (CID 174141626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).