16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene

C56H64BN3 — CID 166013459

About 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene

16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene (PubChem CID 166013459) has the molecular formula C56H64BN3 and a molecular weight of 789.96 g/mol. Its IUPAC name is 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene.

Molecular Properties

• Compound Name: 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene
• PubChem CID: 166013459
• Molecular Formula: C56H64BN3
• Molecular Weight: 789.96 g/mol
• Exact Mass: 789.52
• IUPAC Name: 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene
• SMILES: Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)-n1c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c51)B4c1cccc4c1N3C1(C)CCCCC41C)C1(C)CCCCC21C
• InChI: InChI=1S/C56H64BN3/c1-33-26-34(2)47-44(27-33)59(56(12)25-16-14-23-54(47,56)10)37-31-45-48-46(32-37)60-50-40(53(9)22-13-15-24-55(53,60)11)18-17-19-41(50)57(48)42-30-36(52(6,7)8)29-39-38-28-35(51(3,4)5)20-21-43(38)58(45)49(39)42/h17-21,26-32H,13-16,22-25H2,1-12H3
• InChIKey: STSKDBJRHVJAOJ-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.96
LogP ≤ 5	12.62
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 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene?

The IUPAC name of 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene (CID 166013459) is 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene.

What is the SMILES notation for 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene?

The canonical SMILES for 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene is Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)-n1c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c51)B4c1cccc4c1N3C1(C)CCCCC41C)C1(C)CCCCC21C.

What is the InChIKey of 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene?

The InChIKey is STSKDBJRHVJAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64BN3/c1-33-26-34(2)47-44(27-33)59(56(12)25-16-14-23-54(47,56)10)37-31-45-48-46(32-37)60-50-40(53(9)22-13-15-24-55(53,60)11)18-17-19-41(50)57(48)42-30-36(52(6,7)8)29-39-38-28-35(51(3,4)5)20-21-43(38)58(45)49(39)42/h17-21,26-32H,13-16,22-25H2,1-12H3.

What are the key properties of 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene?

16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene has a molecular weight of 789.96 g/mol, XLogP of 12.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene is sourced from PubChem (CID 166013459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).