15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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

C70H77BN2O — CID 167371990

About 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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 167371990) has the molecular formula C70H77BN2O and a molecular weight of 973.21 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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: 167371990
• Molecular Formula: C70H77BN2O
• Molecular Weight: 973.21 g/mol
• Exact Mass: 972.61
• IUPAC Name: 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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: CC(C)(C)c1cc2c3c(c1)N(c1cccc4ccccc14)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C70H77BN2O/c1-64(2,3)44-34-58-61-59(35-44)73(55-27-21-25-42-24-19-20-26-45(42)55)62-47-37-49-53(70(14,15)33-29-66(49,6)7)41-60(47)74-63(62)71(61)54-38-50-52(69(12,13)32-30-67(50,8)9)40-57(54)72(58)56-39-51-48(65(4,5)28-31-68(51,10)11)36-46(56)43-22-17-16-18-23-43/h16-27,34-41H,28-33H2,1-15H3
• InChIKey: FKTYTCNGOQSICJ-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.21
LogP ≤ 5	17.68
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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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 167371990) is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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 CC(C)(C)c1cc2c3c(c1)N(c1cccc4ccccc14)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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 FKTYTCNGOQSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H77BN2O/c1-64(2,3)44-34-58-61-59(35-44)73(55-27-21-25-42-24-19-20-26-45(42)55)62-47-37-49-53(70(14,15)33-29-66(49,6)7)41-60(47)74-63(62)71(61)54-38-50-52(69(12,13)32-30-67(50,8)9)40-57(54)72(58)56-39-51-48(65(4,5)28-31-68(51,10)11)36-46(56)43-22-17-16-18-23-43/h16-27,34-41H,28-33H2,1-15H3.

What are the key properties of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-18-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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 973.21 g/mol, XLogP of 17.68, 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-naphthalen-1-yl-12-(5,5,8,8-tetramethyl-3-phenyl-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 167371990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).