15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene

C57H41BN2OS — CID 174140526

About 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene

15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene (PubChem CID 174140526) has the molecular formula C57H41BN2OS and a molecular weight of 812.85 g/mol. Its IUPAC name is 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene.

Molecular Properties

• Compound Name: 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene
• PubChem CID: 174140526
• Molecular Formula: C57H41BN2OS
• Molecular Weight: 812.85 g/mol
• Exact Mass: 812.30
• IUPAC Name: 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene
• SMILES: CCCCc1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c2cc2c(c4-c4cccc5c6c7ccccc7sc6n3c45)C(C)(C)c3ccccc3-2)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H41BN2OS/c1-4-5-16-33-27-28-45(40(29-33)34-17-7-6-8-18-34)59-46-32-49-41(36-20-10-13-25-48(36)61-49)30-44(46)58-54-47(59)31-42-35-19-9-12-24-43(35)57(2,3)53(42)52(54)39-23-15-22-38-51-37-21-11-14-26-50(37)62-56(51)60(58)55(38)39/h6-15,17-32H,4-5,16H2,1-3H3
• InChIKey: QMINRHJMRFFUFN-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.85
LogP ≤ 5	14.64
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 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene?

The IUPAC name of 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene (CID 174140526) is 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene.

What is the SMILES notation for 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene?

The canonical SMILES for 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene is CCCCc1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c2cc2c(c4-c4cccc5c6c7ccccc7sc6n3c45)C(C)(C)c3ccccc3-2)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene?

The InChIKey is QMINRHJMRFFUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41BN2OS/c1-4-5-16-33-27-28-45(40(29-33)34-17-7-6-8-18-34)59-46-32-49-41(36-20-10-13-25-48(36)61-49)30-44(46)58-54-47(59)31-42-35-19-9-12-24-43(35)57(2,3)53(42)52(54)39-23-15-22-38-51-37-21-11-14-26-50(37)62-56(51)60(58)55(38)39/h6-15,17-32H,4-5,16H2,1-3H3.

What are the key properties of 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene?

15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene has a molecular weight of 812.85 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-butyl-2-phenylphenyl)-25,25-dimethyl-11-oxa-40-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.018,26.019,24.033,41.034,39.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17,19,21,23,26,28,30,32(44),33(41),34,36,38-nonadecaene is sourced from PubChem (CID 174140526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).