16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene

C61H66BN3 — CID 166014980

About 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene

16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene (PubChem CID 166014980) has the molecular formula C61H66BN3 and a molecular weight of 852.03 g/mol. Its IUPAC name is 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene.

Molecular Properties

• Compound Name: 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene
• PubChem CID: 166014980
• Molecular Formula: C61H66BN3
• Molecular Weight: 852.03 g/mol
• Exact Mass: 851.53
• IUPAC Name: 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene
• SMILES: Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)-n1c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c51)B4c1cccc4c1N3C1(C)CCCCC41c1ccccc1)C1(C)CCCCC21C
• InChI: InChI=1S/C61H66BN3/c1-37-30-38(2)52-49(31-37)64(59(10)27-16-15-26-58(52,59)9)42-35-50-53-51(36-42)65-55-45(61(39-20-13-12-14-21-39)29-18-17-28-60(61,65)11)22-19-23-46(55)62(53)47-34-41(57(6,7)8)33-44-43-32-40(56(3,4)5)24-25-48(43)63(50)54(44)47/h12-14,19-25,30-36H,15-18,26-29H2,1-11H3
• InChIKey: YVYHORLZUPXTIZ-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.03
LogP ≤ 5	13.65
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-methyl-25-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),15,17,26,28,30(32)-dodecaene?

The IUPAC name of 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene (CID 166014980) is 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(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-methyl-25-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),15,17,26,28,30(32)-dodecaene?

The canonical SMILES for 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene is Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)-n1c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c51)B4c1cccc4c1N3C1(C)CCCCC41c1ccccc1)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-methyl-25-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),15,17,26,28,30(32)-dodecaene?

The InChIKey is YVYHORLZUPXTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66BN3/c1-37-30-38(2)52-49(31-37)64(59(10)27-16-15-26-58(52,59)9)42-35-50-53-51(36-42)65-55-45(61(39-20-13-12-14-21-39)29-18-17-28-60(61,65)11)22-19-23-46(55)62(53)47-34-41(57(6,7)8)33-44-43-32-40(56(3,4)5)24-25-48(43)63(50)54(44)47/h12-14,19-25,30-36H,15-18,26-29H2,1-11H3.

What are the key properties of 16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene?

16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20-methyl-25-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),15,17,26,28,30(32)-dodecaene has a molecular weight of 852.03 g/mol, XLogP of 13.65, 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-methyl-25-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),15,17,26,28,30(32)-dodecaene is sourced from PubChem (CID 166014980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).