15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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

C65H75BN2O — CID 166566607

About 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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

15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 166566607) has the molecular formula C65H75BN2O and a molecular weight of 915.16 g/mol. Its IUPAC name is 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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: 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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: 166566607
• Molecular Formula: C65H75BN2O
• Molecular Weight: 915.16 g/mol
• Exact Mass: 914.62
• IUPAC Name: 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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(C)(C)C)cc(c32)N4c2cc3c(cc2C)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)c1[2H]
• InChI: InChI=1S/C65H75BN2O/c1-38-29-44-47(64(13,14)27-25-61(44,7)8)35-51(38)68-53-37-57-42(41-19-17-18-20-56(41)69-57)33-49(53)66-50-34-46-48(65(15,16)28-26-63(46,11)12)36-52(50)67(54-30-39(59(2,3)4)31-55(68)58(54)66)40-21-22-43-45(32-40)62(9,10)24-23-60(43,5)6/h17-22,29-37H,23-28H2,1-16H3/i17D,18D,19D,20D
• InChIKey: GWYFBNRADICDRL-RACFJZOYSA-N
• XLogP: 16.32
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.16
LogP ≤ 5	16.32
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 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 166566607) is 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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(C)(C)C)cc(c32)N4c2cc3c(cc2C)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)c1[2H].

What is the InChIKey of 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 GWYFBNRADICDRL-RACFJZOYSA-N. The full InChI is InChI=1S/C65H75BN2O/c1-38-29-44-47(64(13,14)27-25-61(44,7)8)35-51(38)68-53-37-57-42(41-19-17-18-20-56(41)69-57)33-49(53)66-50-34-46-48(65(15,16)28-26-63(46,11)12)36-52(50)67(54-30-39(59(2,3)4)31-55(68)58(54)66)40-21-22-43-45(32-40)62(9,10)24-23-60(43,5)6/h17-22,29-37H,23-28H2,1-16H3/i17D,18D,19D,20D.

What are the key properties of 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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?

15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 915.16 g/mol, XLogP of 16.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-24,25,26,27-tetradeuterio-5,5,8,8-tetramethyl-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 166566607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).