15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C66H75BN2O — CID 167372874

About 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167372874) has the molecular formula C66H75BN2O and a molecular weight of 928.18 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167372874
• Molecular Formula: C66H75BN2O
• Molecular Weight: 928.18 g/mol
• Exact Mass: 927.63
• IUPAC Name: 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc(C(C)(C)C)cc5c4B(c4cc6c(cc4N5c4ccc5c(c4)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)c4oc5cc6c(cc5c43)C(C)(C)CCC6(C)C)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C66H75BN2O/c1-60(2,3)42-33-54-57-55(34-42)69(43-23-21-41(22-24-43)40-19-17-16-18-20-40)58-45-36-48-51(66(14,15)32-29-63(48,8)9)39-56(45)70-59(58)67(57)52-37-49-50(65(12,13)31-30-64(49,10)11)38-53(52)68(54)44-25-26-46-47(35-44)62(6,7)28-27-61(46,4)5/h16-26,33-39H,27-32H2,1-15H3/i16D,17D,18D,19D,20D
• InChIKey: XMZKZVCRNNABOQ-VRDQOBCNSA-N
• XLogP: 16.53
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.18
LogP ≤ 5	16.53
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-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167372874) is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc(C(C)(C)C)cc5c4B(c4cc6c(cc4N5c4ccc5c(c4)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)c4oc5cc6c(cc5c43)C(C)(C)CCC6(C)C)cc2)c([2H])c1[2H].

What is the InChIKey of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is XMZKZVCRNNABOQ-VRDQOBCNSA-N. The full InChI is InChI=1S/C66H75BN2O/c1-60(2,3)42-33-54-57-55(34-42)69(43-23-21-41(22-24-43)40-19-17-16-18-20-40)58-45-36-48-51(66(14,15)32-29-63(48,8)9)39-56(45)70-59(58)67(57)52-37-49-50(65(12,13)31-30-64(49,10)11)38-53(52)68(54)44-25-26-46-47(35-44)62(6,7)28-27-61(46,4)5/h16-26,33-39H,27-32H2,1-15H3/i16D,17D,18D,19D,20D.

What are the key properties of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 928.18 g/mol, XLogP of 16.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).