4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene

C64H57BN2 — CID 174130815

About 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene

4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene (PubChem CID 174130815) has the molecular formula C64H57BN2 and a molecular weight of 864.99 g/mol. Its IUPAC name is 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene
• PubChem CID: 174130815
• Molecular Formula: C64H57BN2
• Molecular Weight: 864.99 g/mol
• Exact Mass: 864.46
• IUPAC Name: 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c4cc(C56CC7CC(CC(C7)C5)C6)cc(c41)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C64H57BN2/c1-38-21-51-49-15-10-17-54-60(49)67(57-18-9-8-16-53(57)64(54,45-11-4-2-5-12-45)46-13-6-3-7-14-46)65-55-31-48(63-35-42-26-43(36-63)28-44(27-42)37-63)30-52-50-29-47(62-32-39-23-40(33-62)25-41(24-39)34-62)19-20-56(50)66(61(52)55)58(22-38)59(51)65/h2-22,29-31,39-44H,23-28,32-37H2,1H3
• InChIKey: UHWYUAPURIXAIC-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.99
LogP ≤ 5	13.96
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 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene?

The IUPAC name of 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene (CID 174130815) is 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene.

What is the SMILES notation for 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene?

The canonical SMILES for 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene is Cc1cc2c3c(c1)-n1c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c4cc(C56CC7CC(CC(C7)C5)C6)cc(c41)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31.

What is the InChIKey of 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene?

The InChIKey is UHWYUAPURIXAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57BN2/c1-38-21-51-49-15-10-17-54-60(49)67(57-18-9-8-16-53(57)64(54,45-11-4-2-5-12-45)46-13-6-3-7-14-46)65-55-31-48(63-35-42-26-43(36-63)28-44(27-42)37-63)30-52-50-29-47(62-32-39-23-40(33-62)25-41(24-39)34-62)19-20-56(50)66(61(52)55)58(22-38)59(51)65/h2-22,29-31,39-44H,23-28,32-37H2,1H3.

What are the key properties of 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene?

4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene has a molecular weight of 864.99 g/mol, XLogP of 13.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene is sourced from PubChem (CID 174130815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).