12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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

C72H81BN2O — CID 167372476

About 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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

12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 167372476) has the molecular formula C72H81BN2O and a molecular weight of 1001.26 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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: 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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: 167372476
• Molecular Formula: C72H81BN2O
• Molecular Weight: 1001.26 g/mol
• Exact Mass: 1000.64
• IUPAC Name: 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(-c6ccccc6)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C72H81BN2O/c1-66(2,3)47-25-23-45(24-26-47)51-39-49(68(7,8)9)29-32-58(51)75-59-42-55-54(70(12,13)34-35-71(55,14)15)41-57(59)73-63-60(37-46(38-61(63)75)44-21-19-18-20-22-44)74(50-30-27-48(28-31-50)67(4,5)6)64-52-40-53-56(43-62(52)76-65(64)73)72(16,17)36-33-69(53,10)11/h18-32,37-43H,33-36H2,1-17H3
• InChIKey: JSCJDVROULCGFM-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.26
LogP ≤ 5	18.44
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-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 167372476) is 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(-c6ccccc6)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 JSCJDVROULCGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H81BN2O/c1-66(2,3)47-25-23-45(24-26-47)51-39-49(68(7,8)9)29-32-58(51)75-59-42-55-54(70(12,13)34-35-71(55,14)15)41-57(59)73-63-60(37-46(38-61(63)75)44-21-19-18-20-22-44)74(50-30-27-48(28-31-50)67(4,5)6)64-52-40-53-56(43-62(52)76-65(64)73)72(16,17)36-33-69(53,10)11/h18-32,37-43H,33-36H2,1-17H3.

What are the key properties of 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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?

12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 1001.26 g/mol, XLogP of 18.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-phenyl-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 167372476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).