12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C64H67BN2O — CID 167371164

About 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167371164) has the molecular formula C64H67BN2O and a molecular weight of 896.10 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167371164
• Molecular Formula: C64H67BN2O
• Molecular Weight: 896.10 g/mol
• Exact Mass: 895.57
• IUPAC Name: 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C2(C)CCC6(C)C2)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C2(C)CCC4(C)C2)c([2H])c1[2H]
• InChI: InChI=1S/C64H67BN2O/c1-58(2,3)40-17-19-41(20-18-40)66-51-34-48-47(62(9)26-27-63(48,10)37-62)33-50(51)65-55-52(66)29-39(38-15-13-12-14-16-38)30-53(55)67(42-21-22-44-45(31-42)60(6,7)24-23-59(44,4)5)56-43-32-46-49(35-54(43)68-57(56)65)64(11)28-25-61(46,8)36-64/h12-22,29-35H,23-28,36-37H2,1-11H3/i12D,13D,14D,15D,16D
• InChIKey: GYDMPIGZARLXHB-JBNHXFSCSA-N
• XLogP: 15.25
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.10
LogP ≤ 5	15.25
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 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 167371164) is 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C2(C)CCC6(C)C2)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C2(C)CCC4(C)C2)c([2H])c1[2H].

What is the InChIKey of 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is GYDMPIGZARLXHB-JBNHXFSCSA-N. The full InChI is InChI=1S/C64H67BN2O/c1-58(2,3)40-17-19-41(20-18-40)66-51-34-48-47(62(9)26-27-63(48,10)37-62)33-50(51)65-55-52(66)29-39(38-15-13-12-14-16-38)30-53(55)67(42-21-22-44-45(31-42)60(6,7)24-23-59(44,4)5)56-43-32-46-49(35-54(43)68-57(56)65)64(11)28-25-61(46,8)36-64/h12-22,29-35H,23-28,36-37H2,1-11H3/i12D,13D,14D,15D,16D.

What are the key properties of 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 896.10 g/mol, XLogP of 15.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-5,8,23,26-tetramethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boradecacyclo[15.14.1.15,8.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tetratriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167371164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).