16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C68H70BN3 — CID 170546537

About 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 170546537) has the molecular formula C68H70BN3 and a molecular weight of 940.14 g/mol. Its IUPAC name is 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 170546537
• Molecular Formula: C68H70BN3
• Molecular Weight: 940.14 g/mol
• Exact Mass: 939.57
• IUPAC Name: 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-n2c4ccccc4c4cccc(C56CC7CC(CC(C7)C5)C6)c42)cc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C68H70BN3/c1-64(2,3)41-20-22-56-48(27-41)50-29-43(66(7,8)9)31-53-62(50)71(56)58-33-45(70-55-19-14-13-16-46(55)47-17-15-18-52(61(47)70)68-35-38-24-39(36-68)26-40(25-38)37-68)34-59-60(58)69(53)54-32-44(67(10,11)12)30-51-49-28-42(65(4,5)6)21-23-57(49)72(59)63(51)54/h13-23,27-34,38-40H,24-26,35-37H2,1-12H3
• InChIKey: LSYHRBHFQQJHOZ-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.14
LogP ≤ 5	15.78
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-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 170546537) is 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-n2c4ccccc4c4cccc(C56CC7CC(CC(C7)C5)C6)c42)cc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is LSYHRBHFQQJHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70BN3/c1-64(2,3)41-20-22-56-48(27-41)50-29-43(66(7,8)9)31-53-62(50)71(56)58-33-45(70-55-19-14-13-16-46(55)47-17-15-18-52(61(47)70)68-35-38-24-39(36-68)26-40(25-38)37-68)34-59-60(58)69(53)54-32-44(67(10,11)12)30-51-49-28-42(65(4,5)6)21-23-57(49)72(59)63(51)54/h13-23,27-34,38-40H,24-26,35-37H2,1-12H3.

What are the key properties of 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 940.14 g/mol, XLogP of 15.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 170546537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).