16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C60H55BN2 — CID 166566756

About 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 166566756) has the molecular formula C60H55BN2 and a molecular weight of 814.93 g/mol. Its IUPAC name is 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 166566756
• Molecular Formula: C60H55BN2
• Molecular Weight: 814.93 g/mol
• Exact Mass: 814.45
• IUPAC Name: 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(C2C4CC5CC(C4)CC2C5)cc2c1B3c1c3ccccc3cc3c(-c4ccccc4)c(-c4ccccc4)n-2c13
• InChI: InChI=1S/C60H55BN2/c1-59(2,3)42-21-22-49-45(31-42)46-32-43(60(4,5)6)33-48-57(46)62(49)50-29-41(52-39-24-34-23-35(26-39)27-40(52)25-34)30-51-55(50)61(48)54-44-20-14-13-19-38(44)28-47-53(36-15-9-7-10-16-36)56(63(51)58(47)54)37-17-11-8-12-18-37/h7-22,28-35,39-40,52H,23-27H2,1-6H3
• InChIKey: AQPXJRYFHPNIFY-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.93
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 166566756) is 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(C2C4CC5CC(C4)CC2C5)cc2c1B3c1c3ccccc3cc3c(-c4ccccc4)c(-c4ccccc4)n-2c13.

What is the InChIKey of 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is AQPXJRYFHPNIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2/c1-59(2,3)42-21-22-49-45(31-42)46-32-43(60(4,5)6)33-48-57(46)62(49)50-29-41(52-39-24-34-23-35(26-39)27-40(52)25-34)30-51-55(50)61(48)54-44-20-14-13-19-38(44)28-47-53(36-15-9-7-10-16-36)56(63(51)58(47)54)37-17-11-8-12-18-37/h7-22,28-35,39-40,52H,23-27H2,1-6H3.

What are the key properties of 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 814.93 g/mol, XLogP of 13.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-adamantyl)-23,28-ditert-butyl-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 166566756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).