25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene

C95H72B2N4S — CID 174084081

About 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene

25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 174084081) has the molecular formula C95H72B2N4S and a molecular weight of 1323.34 g/mol. Its IUPAC name is 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 174084081
• Molecular Formula: C95H72B2N4S
• Molecular Weight: 1323.34 g/mol
• Exact Mass: 1322.57
• IUPAC Name: 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1cc(N2C4CC5CC4CC52)cc2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C95H72B2N4S/c1-95(2,3)70-54-86-92-90(55-70)102-89-59-85-79(58-80(89)97(92)78-44-26-28-46-82(78)100(86)93-73(62-33-15-6-16-34-62)48-66(60-29-11-4-12-30-60)49-74(93)63-35-17-7-18-36-63)96-77-43-25-27-45-81(77)98(71-41-23-10-24-42-71)87-56-72(99-83-52-68-47-69(83)53-84(68)99)57-88(91(87)96)101(85)94-75(64-37-19-8-20-38-64)50-67(61-31-13-5-14-32-61)51-76(94)65-39-21-9-22-40-65/h4-46,48-51,54-59,68-69,83-84H,47,52-53H2,1-3H3
• InChIKey: XBFYWJKVYDJTRK-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.34
LogP ≤ 5	20.82
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 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 174084081) is 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1cc(N2C4CC5CC4CC52)cc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is XBFYWJKVYDJTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H72B2N4S/c1-95(2,3)70-54-86-92-90(55-70)102-89-59-85-79(58-80(89)97(92)78-44-26-28-46-82(78)100(86)93-73(62-33-15-6-16-34-62)48-66(60-29-11-4-12-30-60)49-74(93)63-35-17-7-18-36-63)96-77-43-25-27-45-81(77)98(71-41-23-10-24-42-71)87-56-72(99-83-52-68-47-69(83)53-84(68)99)57-88(91(87)96)101(85)94-75(64-37-19-8-20-38-64)50-67(61-31-13-5-14-32-61)51-76(94)65-39-21-9-22-40-65/h4-46,48-51,54-59,68-69,83-84H,47,52-53H2,1-3H3.

What are the key properties of 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1323.34 g/mol, XLogP of 20.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(2-azatricyclo[3.3.0.03,7]octan-2-yl)-15-tert-butyl-28-phenyl-12,22-bis(2,4,6-triphenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 174084081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).