18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene

C57H45BN2S — CID 174130529

About 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene

18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene (PubChem CID 174130529) has the molecular formula C57H45BN2S and a molecular weight of 800.88 g/mol. Its IUPAC name is 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene.

Molecular Properties

• Compound Name: 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene
• PubChem CID: 174130529
• Molecular Formula: C57H45BN2S
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.34
• IUPAC Name: 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(c4sc5ccccc5c4c4c5cc(C(C)(C)C)ccc5n-2c34)-c2cccc3c2N1c1ccccc1C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C57H45BN2S/c1-55(2,3)36-28-30-44-40(32-36)48-49-38-22-13-16-27-47(38)61-54(49)50-39-23-17-25-42-52(39)60(58-43-33-37(56(4,5)6)29-31-46(43)59(44)53(48)51(50)58)45-26-15-14-24-41(45)57(42,34-18-9-7-10-19-34)35-20-11-8-12-21-35/h7-33H,1-6H3
• InChIKey: UXZZPONURBOFDO-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	13.68
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 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene?

The IUPAC name of 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene (CID 174130529) is 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene.

What is the SMILES notation for 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene?

The canonical SMILES for 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene is CC(C)(C)c1ccc2c(c1)B1c3c(c4sc5ccccc5c4c4c5cc(C(C)(C)C)ccc5n-2c34)-c2cccc3c2N1c1ccccc1C3(c1ccccc1)c1ccccc1.

What is the InChIKey of 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene?

The InChIKey is UXZZPONURBOFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45BN2S/c1-55(2,3)36-28-30-44-40(32-36)48-49-38-22-13-16-27-47(38)61-54(49)50-39-23-17-25-42-52(39)60(58-43-33-37(56(4,5)6)29-31-46(43)59(44)53(48)51(50)58)45-26-15-14-24-41(45)57(42,34-18-9-7-10-19-34)35-20-11-8-12-21-35/h7-33H,1-6H3.

What are the key properties of 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene?

18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene has a molecular weight of 800.88 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,26-ditert-butyl-7,7-diphenyl-37-thia-14,22-diaza-15-boraundecacyclo[20.16.2.12,6.08,13.015,39.016,21.023,28.029,40.030,38.031,36.014,41]hentetraconta-1(39),2(41),3,5,8,10,12,16(21),17,19,23(28),24,26,29(40),30(38),31,33,35-octadecaene is sourced from PubChem (CID 174130529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).