15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

C92H69B2N3S — CID 168843341

About 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 168843341) has the molecular formula C92H69B2N3S and a molecular weight of 1270.28 g/mol. Its IUPAC name is 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
• PubChem CID: 168843341
• Molecular Formula: C92H69B2N3S
• Molecular Weight: 1270.28 g/mol
• Exact Mass: 1269.54
• IUPAC Name: 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccc2c4ccccc4c4ccccc4c2c1)c1cc(C(C)(C)C)cc2c1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C92H69B2N3S/c1-91(2,3)62-51-82-87-83(52-62)96(89-65(58-29-11-7-12-30-58)41-27-42-66(89)59-31-13-8-14-32-59)79-47-25-23-45-75(79)93(87)77-56-78-85(57-81(77)95(82)64-49-50-73-71-39-20-19-37-69(71)70-38-21-22-40-72(70)74(73)55-64)98-86-54-63(92(4,5)6)53-84-88(86)94(78)76-46-24-26-48-80(76)97(84)90-67(60-33-15-9-16-34-60)43-28-44-68(90)61-35-17-10-18-36-61/h7-57H,1-6H3
• InChIKey: RPERGBOITRZQBW-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1270.28
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (CID 168843341) is 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccc2c4ccccc4c4ccccc4c2c1)c1cc(C(C)(C)C)cc2c1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The InChIKey is RPERGBOITRZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H69B2N3S/c1-91(2,3)62-51-82-87-83(52-62)96(89-65(58-29-11-7-12-30-58)41-27-42-66(89)59-31-13-8-14-32-59)79-47-25-23-45-75(79)93(87)77-56-78-85(57-81(77)95(82)64-49-50-73-71-39-20-19-37-69(71)70-38-21-22-40-72(70)74(73)55-64)98-86-54-63(92(4,5)6)53-84-88(86)94(78)76-46-24-26-48-80(76)97(84)90-67(60-33-15-9-16-34-60)43-28-44-68(90)61-35-17-10-18-36-61/h7-57H,1-6H3.

What are the key properties of 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1270.28 g/mol, XLogP of 21.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 168843341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).