24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C66H58BN3 — CID 176826267

About 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 176826267) has the molecular formula C66H58BN3 and a molecular weight of 906.04 g/mol. Its IUPAC name is 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 176826267
• Molecular Formula: C66H58BN3
• Molecular Weight: 906.04 g/mol
• Exact Mass: 905.48
• IUPAC Name: 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: [2H]C(C)(C)c1ccc2c(c1)c1cc(C([2H])(C)C)cc3c1n2-c1cc(-n2c4cccc5c4c4c6c(cccc6ccc42)-c2ccccc2-5)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C66H58BN3/c1-37(2)40-22-28-54-50(31-40)51-32-41(38(3)4)33-53-64(51)70(54)59-36-45(69-56-20-14-19-49-47-17-12-11-16-46(47)48-18-13-15-39-21-29-57(69)62(60(39)48)61(49)56)35-58-63(59)67(53)52-34-43(66(8,9)10)25-30-55(52)68(58)44-26-23-42(24-27-44)65(5,6)7/h11-38H,1-10H3/i37D,38D
• InChIKey: PXDFSSXGOBDJTG-GBUFKYBTSA-N
• XLogP: 16.14
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.04
LogP ≤ 5	16.14
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 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 176826267) is 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is [2H]C(C)(C)c1ccc2c(c1)c1cc(C([2H])(C)C)cc3c1n2-c1cc(-n2c4cccc5c4c4c6c(cccc6ccc42)-c2ccccc2-5)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is PXDFSSXGOBDJTG-GBUFKYBTSA-N. The full InChI is InChI=1S/C66H58BN3/c1-37(2)40-22-28-54-50(31-40)51-32-41(38(3)4)33-53-64(51)70(54)59-36-45(69-56-20-14-19-49-47-17-12-11-16-46(47)48-18-13-15-39-21-29-57(69)62(60(39)48)61(49)56)35-58-63(59)67(53)52-34-43(66(8,9)10)25-30-55(52)68(58)44-26-23-42(24-27-44)65(5,6)7/h11-38H,1-10H3/i37D,38D.

What are the key properties of 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 906.04 g/mol, XLogP of 16.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-6,11-bis(2-deuteriopropan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 176826267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).