6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene

C72H63BN2 — CID 174131126

About 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene

6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene (PubChem CID 174131126) has the molecular formula C72H63BN2 and a molecular weight of 967.12 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene
• PubChem CID: 174131126
• Molecular Formula: C72H63BN2
• Molecular Weight: 967.12 g/mol
• Exact Mass: 966.51
• IUPAC Name: 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4c(c21)N1c2ccccc2C(c2ccccc2)(c2ccccc2)c2cccc(c21)B4n1c2ccc(C45CC6CC(CC(C6)C4)C5)cc2c2cc(C45CC6CC(CC(C6)C4)C5)cc-3c21
• InChI: InChI=1S/C72H63BN2/c1-69(2)58-19-10-9-18-52(58)54-35-55-57-34-51(71-39-45-29-46(40-71)31-47(30-45)41-71)33-56-53-32-50(70-36-42-26-43(37-70)28-44(27-42)38-70)24-25-62(53)75(66(56)57)73-61-22-13-21-60-67(61)74(68(64(54)69)65(55)73)63-23-12-11-20-59(63)72(60,48-14-5-3-6-15-48)49-16-7-4-8-17-49/h3-25,32-35,42-47H,26-31,36-41H2,1-2H3
• InChIKey: XLIMSHKGJLSWSZ-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.12
LogP ≤ 5	16.15
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 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene?

The IUPAC name of 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene (CID 174131126) is 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene is CC1(C)c2ccccc2-c2cc3c4c(c21)N1c2ccccc2C(c2ccccc2)(c2ccccc2)c2cccc(c21)B4n1c2ccc(C45CC6CC(CC(C6)C4)C5)cc2c2cc(C45CC6CC(CC(C6)C4)C5)cc-3c21.

What is the InChIKey of 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene?

The InChIKey is XLIMSHKGJLSWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63BN2/c1-69(2)58-19-10-9-18-52(58)54-35-55-57-34-51(71-39-45-29-46(40-71)31-47(30-45)41-71)33-56-53-32-50(70-36-42-26-43(37-70)28-44(27-42)38-70)24-25-62(53)75(66(56)57)73-61-22-13-21-60-67(61)74(68(64(54)69)65(55)73)63-23-12-11-20-59(63)72(60,48-14-5-3-6-15-48)49-16-7-4-8-17-49/h3-25,32-35,42-47H,26-31,36-41H2,1-2H3.

What are the key properties of 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene?

6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene has a molecular weight of 967.12 g/mol, XLogP of 16.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene is sourced from PubChem (CID 174131126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).