24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene

C62H69BN2O — CID 166497379

About 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene

24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene (PubChem CID 166497379) has the molecular formula C62H69BN2O and a molecular weight of 873.08 g/mol. Its IUPAC name is 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

Molecular Properties

• Compound Name: 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• PubChem CID: 166497379
• Molecular Formula: C62H69BN2O
• Molecular Weight: 873.08 g/mol
• Exact Mass: 872.58
• IUPAC Name: 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3cc4c(cc32)B2c3cc5c(cc3N(c3ccc6c(c3)C(C)(C)CCC6(C)C)c3cc(C)cc(c32)N4c2cc3c(cc2C)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)c1[2H]
• InChI: InChI=1S/C62H69BN2O/c1-36-27-52-56-53(28-36)65(49-33-45-42(29-37(49)2)58(5,6)23-25-61(45,11)12)51-35-55-40(39-17-15-16-18-54(39)66-55)31-47(51)63(56)48-32-44-46(62(13,14)26-24-60(44,9)10)34-50(48)64(52)38-19-20-41-43(30-38)59(7,8)22-21-57(41,3)4/h15-20,27-35H,21-26H2,1-14H3/i15D,16D,17D,18D
• InChIKey: UYDYOPYPTILRCR-OCOLLXALSA-N
• XLogP: 15.33
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.08
LogP ≤ 5	15.33
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 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The IUPAC name of 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene (CID 166497379) is 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

What is the SMILES notation for 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The canonical SMILES for 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene is [2H]c1c([2H])c([2H])c2c(oc3cc4c(cc32)B2c3cc5c(cc3N(c3ccc6c(c3)C(C)(C)CCC6(C)C)c3cc(C)cc(c32)N4c2cc3c(cc2C)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)c1[2H].

What is the InChIKey of 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The InChIKey is UYDYOPYPTILRCR-OCOLLXALSA-N. The full InChI is InChI=1S/C62H69BN2O/c1-36-27-52-56-53(28-36)65(49-33-45-42(29-37(49)2)58(5,6)23-25-61(45,11)12)51-35-55-40(39-17-15-16-18-54(39)66-55)31-47(51)63(56)48-32-44-46(62(13,14)26-24-60(44,9)10)34-50(48)64(52)38-19-20-41-43(30-38)59(7,8)22-21-57(41,3)4/h15-20,27-35H,21-26H2,1-14H3/i15D,16D,17D,18D.

What are the key properties of 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene has a molecular weight of 873.08 g/mol, XLogP of 15.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24,25,26,27-tetradeuterio-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23,25,27,30-dodecaene is sourced from PubChem (CID 166497379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).