26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene

C57H51BN2S — CID 174140303

About 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene

26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene (PubChem CID 174140303) has the molecular formula C57H51BN2S and a molecular weight of 806.93 g/mol. Its IUPAC name is 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene.

Molecular Properties

• Compound Name: 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene
• PubChem CID: 174140303
• Molecular Formula: C57H51BN2S
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.39
• IUPAC Name: 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(c5c3B(c3c2ccc2c3sc3ccccc32)N2c3c-5cccc3C3(C)CCCCC23C)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H51BN2S/c1-6-7-18-35-27-29-45(41(33-35)36-19-9-8-10-20-36)59-46-30-28-39-38-22-12-14-26-48(38)61-54(39)52(46)58-51-47(59)34-42-37-21-11-13-24-43(37)55(2,3)50(42)49(51)40-23-17-25-44-53(40)60(58)57(5)32-16-15-31-56(44,57)4/h8-14,17,19-30,33-34H,6-7,15-16,18,31-32H2,1-5H3
• InChIKey: LEUYLEXTZKEZKU-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	14.35
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 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene?

The IUPAC name of 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene (CID 174140303) is 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene.

What is the SMILES notation for 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene?

The canonical SMILES for 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene is CCCCc1ccc(N2c3cc4c(c5c3B(c3c2ccc2c3sc3ccccc32)N2c3c-5cccc3C3(C)CCCCC23C)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene?

The InChIKey is LEUYLEXTZKEZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51BN2S/c1-6-7-18-35-27-29-45(41(33-35)36-19-9-8-10-20-36)59-46-30-28-39-38-22-12-14-26-48(38)61-54(39)52(46)58-51-47(59)34-42-37-21-11-13-24-43(37)55(2,3)50(42)49(51)40-23-17-25-44-53(40)60(58)57(5)32-16-15-31-56(44,57)4/h8-14,17,19-30,33-34H,6-7,15-16,18,31-32H2,1-5H3.

What are the key properties of 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene?

26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene has a molecular weight of 806.93 g/mol, XLogP of 14.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene is sourced from PubChem (CID 174140303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).