15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C67H83BN2O — CID 167371282

About 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167371282) has the molecular formula C67H83BN2O and a molecular weight of 943.23 g/mol. Its IUPAC name is 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167371282
• Molecular Formula: C67H83BN2O
• Molecular Weight: 943.23 g/mol
• Exact Mass: 942.66
• IUPAC Name: 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc2c53)C2(C)CCC7(C)C2)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C67H83BN2O/c1-59(2,3)39-28-40(60(4,5)6)30-43(29-39)69-52-36-48-47(64(14,15)24-25-65(48,16)17)35-51(52)68-56-53(69)31-41(61(7,8)9)32-54(56)70(42-20-21-45-46(33-42)63(12,13)23-22-62(45,10)11)57-44-34-49-50(37-55(44)71-58(57)68)67(19)27-26-66(49,18)38-67/h20-21,28-37H,22-27,38H2,1-19H3
• InChIKey: ZGSYCOOAAVUJBR-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.23
LogP ≤ 5	16.82
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-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167371282) is 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is CC(C)(C)c1cc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc2c53)C2(C)CCC7(C)C2)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is ZGSYCOOAAVUJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H83BN2O/c1-59(2,3)39-28-40(60(4,5)6)30-43(29-39)69-52-36-48-47(64(14,15)24-25-65(48,16)17)35-51(52)68-56-53(69)31-41(61(7,8)9)32-54(56)70(42-20-21-45-46(33-42)63(12,13)23-22-62(45,10)11)57-44-34-49-50(37-55(44)71-58(57)68)67(19)27-26-66(49,18)38-67/h20-21,28-37H,22-27,38H2,1-19H3.

What are the key properties of 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 943.23 g/mol, XLogP of 16.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,26-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).