15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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

C54H35BN2O2S — CID 174129123

About 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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-tert-butyl-2-phenylphenyl)-11,25-dioxa-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 174129123) has the molecular formula C54H35BN2O2S and a molecular weight of 786.77 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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-tert-butyl-2-phenylphenyl)-11,25-dioxa-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: 174129123
• Molecular Formula: C54H35BN2O2S
• Molecular Weight: 786.77 g/mol
• Exact Mass: 786.25
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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: CC(C)(C)c1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c2cc2c(oc5ccccc52)c4-c2cccc4c5c6ccccc6sc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C54H35BN2O2S/c1-54(2,3)31-24-25-41(37(26-31)30-14-5-4-6-15-30)56-42-29-46-38(32-16-7-10-21-44(32)58-46)27-40(42)55-50-43(56)28-39-33-17-8-11-22-45(33)59-52(39)49(50)36-20-13-19-35-48-34-18-9-12-23-47(34)60-53(48)57(55)51(35)36/h4-29H,1-3H3
• InChIKey: NLXGGOZLRHUUSZ-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.77
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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-tert-butyl-2-phenylphenyl)-11,25-dioxa-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 174129123) is 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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-tert-butyl-2-phenylphenyl)-11,25-dioxa-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-tert-butyl-2-phenylphenyl)-11,25-dioxa-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 CC(C)(C)c1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c2cc2c(oc5ccccc52)c4-c2cccc4c5c6ccccc6sc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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 NLXGGOZLRHUUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN2O2S/c1-54(2,3)31-24-25-41(37(26-31)30-14-5-4-6-15-30)56-42-29-46-38(32-16-7-10-21-44(32)58-46)27-40(42)55-50-43(56)28-39-33-17-8-11-22-45(33)59-52(39)49(50)36-20-13-19-35-48-34-18-9-12-23-47(34)60-53(48)57(55)51(35)36/h4-29H,1-3H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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-tert-butyl-2-phenylphenyl)-11,25-dioxa-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 786.77 g/mol, XLogP of 14.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-11,25-dioxa-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 174129123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).