16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-28-phenyl-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(32),27,29-dodecaene

C62H68BN3 — CID 166014121

About 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-28-phenyl-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(32),27,29-dodecaene

16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-28-phenyl-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(32),27,29-dodecaene (PubChem CID 166014121) has the molecular formula C62H68BN3 and a molecular weight of 866.06 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-28-phenyl-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(32),27,29-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-28-phenyl-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(32),27,29-dodecaene
• PubChem CID: 166014121
• Molecular Formula: C62H68BN3
• Molecular Weight: 866.06 g/mol
• Exact Mass: 865.55
• IUPAC Name: 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-28-phenyl-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(32),27,29-dodecaene
• SMILES: Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)-n1c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c51)B4c1cc(-c4ccccc4)cc4c1N3C1(C)CCCCC41C)C1(C)CCCCC21C
• InChI: InChI=1S/C62H68BN3/c1-37-28-38(2)53-50(29-37)65(62(12)27-19-17-25-60(53,62)10)43-35-51-54-52(36-43)66-56-46(59(9)24-16-18-26-61(59,66)11)30-40(39-20-14-13-15-21-39)31-47(56)63(54)48-34-42(58(6,7)8)33-45-44-32-41(57(3,4)5)22-23-49(44)64(51)55(45)48/h13-15,20-23,28-36H,16-19,24-27H2,1-12H3
• InChIKey: XVTVMIYCRWNSDW-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.06
LogP ≤ 5	14.29
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-28-phenyl-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(32),27,29-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-28-phenyl-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(32),27,29-dodecaene (CID 166014121) is 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-28-phenyl-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(32),27,29-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-28-phenyl-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(32),27,29-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-28-phenyl-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(32),27,29-dodecaene is Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)-n1c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c51)B4c1cc(-c4ccccc4)cc4c1N3C1(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-28-phenyl-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(32),27,29-dodecaene?

The InChIKey is XVTVMIYCRWNSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68BN3/c1-37-28-38(2)53-50(29-37)65(62(12)27-19-17-25-60(53,62)10)43-35-51-54-52(36-43)66-56-46(59(9)24-16-18-26-61(59,66)11)30-40(39-20-14-13-15-21-39)31-47(56)63(54)48-34-42(58(6,7)8)33-45-44-32-41(57(3,4)5)22-23-49(44)64(51)55(45)48/h13-15,20-23,28-36H,16-19,24-27H2,1-12H3.

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-28-phenyl-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(32),27,29-dodecaene?

16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-28-phenyl-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(32),27,29-dodecaene has a molecular weight of 866.06 g/mol, XLogP of 14.29, 2 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-28-phenyl-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(32),27,29-dodecaene is sourced from PubChem (CID 166014121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).