18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C67H63BN2S — CID 167372903

About 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167372903) has the molecular formula C67H63BN2S and a molecular weight of 939.13 g/mol. Its IUPAC name is 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167372903
• Molecular Formula: C67H63BN2S
• Molecular Weight: 939.13 g/mol
• Exact Mass: 938.48
• IUPAC Name: 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1cc(-c4ccccc4)ccc1-c1ccccc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C67H63BN2S/c1-42-35-58-61-59(36-42)70(56-37-47(44-21-15-11-16-22-44)27-30-49(56)46-23-17-12-18-24-46)62-50-38-51-54(67(8,9)34-31-64(51,2)3)41-60(50)71-63(62)68(61)55-39-52-53(66(6,7)33-32-65(52,4)5)40-57(55)69(58)48-28-25-45(26-29-48)43-19-13-10-14-20-43/h10-30,35-41H,31-34H2,1-9H3
• InChIKey: LBLIPGIEIAZEQD-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.13
LogP ≤ 5	16.99
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-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 167372903) is 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1cc(-c4ccccc4)ccc1-c1ccccc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is LBLIPGIEIAZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63BN2S/c1-42-35-58-61-59(36-42)70(56-37-47(44-21-15-11-16-22-44)27-30-49(56)46-23-17-12-18-24-46)62-50-38-51-54(67(8,9)34-31-64(51,2)3)41-60(50)71-63(62)68(61)55-39-52-53(66(6,7)33-32-65(52,4)5)40-57(55)69(58)48-28-25-45(26-29-48)43-19-13-10-14-20-43/h10-30,35-41H,31-34H2,1-9H3.

What are the key properties of 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 939.13 g/mol, XLogP of 16.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).