12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene

C67H77BN2O — CID 167373334

About 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene

12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167373334) has the molecular formula C67H77BN2O and a molecular weight of 937.18 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167373334
• Molecular Formula: C67H77BN2O
• Molecular Weight: 937.18 g/mol
• Exact Mass: 936.61
• IUPAC Name: 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1ccccc1-c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C67H77BN2O/c1-40-19-17-18-20-45(40)41-33-55-58-56(34-41)70(44-25-26-47-48(35-44)63(7,8)28-27-62(47,5)6)59-46-36-49-52(67(15,16)32-29-64(49,9)10)39-57(46)71-60(59)68(58)53-37-50-51(66(13,14)31-30-65(50,11)12)38-54(53)69(55)43-23-21-42(22-24-43)61(2,3)4/h17-26,33-39H,27-32H2,1-16H3
• InChIKey: VCFGHCLPDYTRSY-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.18
LogP ≤ 5	16.84
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)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene (CID 167373334) is 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene is Cc1ccccc1-c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is VCFGHCLPDYTRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H77BN2O/c1-40-19-17-18-20-45(40)41-33-55-58-56(34-41)70(44-25-26-47-48(35-44)63(7,8)28-27-62(47,5)6)59-46-36-49-52(67(15,16)32-29-64(49,9)10)39-57(46)71-60(59)68(58)53-37-50-51(66(13,14)31-30-65(50,11)12)38-54(53)69(55)43-23-21-42(22-24-43)61(2,3)4/h17-26,33-39H,27-32H2,1-16H3.

What are the key properties of 12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene?

12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 937.18 g/mol, XLogP of 16.84, 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)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(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(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167373334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).