12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C71H79BN2O — CID 167372355

About 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167372355) has the molecular formula C71H79BN2O and a molecular weight of 987.24 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167372355
• Molecular Formula: C71H79BN2O
• Molecular Weight: 987.24 g/mol
• Exact Mass: 986.63
• IUPAC Name: 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1cccc2ccccc12)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C71H79BN2O/c1-42-34-59-62-60(35-42)74(57-27-24-44(65(2,3)4)36-48(57)47-23-19-21-43-20-17-18-22-46(43)47)58-40-54-53(69(11,12)31-32-70(54,13)14)39-56(58)72(62)64-63(49-38-52-55(41-61(49)75-64)71(15,16)33-30-68(52,9)10)73(59)45-25-26-50-51(37-45)67(7,8)29-28-66(50,5)6/h17-27,34-41H,28-33H2,1-16H3
• InChIKey: MBWOCDVIUVAGMU-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.24
LogP ≤ 5	17.99
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 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167372355) is 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1cccc2ccccc12)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is MBWOCDVIUVAGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H79BN2O/c1-42-34-59-62-60(35-42)74(57-27-24-44(65(2,3)4)36-48(57)47-23-19-21-43-20-17-18-22-46(43)47)58-40-54-53(69(11,12)31-32-70(54,13)14)39-56(58)72(62)64-63(49-38-52-55(41-61(49)75-64)71(15,16)33-30-68(52,9)10)73(59)45-25-26-50-51(37-45)67(7,8)29-28-66(50,5)6/h17-27,34-41H,28-33H2,1-16H3.

What are the key properties of 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 987.24 g/mol, XLogP of 17.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).