5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene

C73H77B3N2 — CID 174026151

About 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene

5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene (PubChem CID 174026151) has the molecular formula C73H77B3N2 and a molecular weight of 1014.87 g/mol. Its IUPAC name is 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene.

Molecular Properties

• Compound Name: 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene
• PubChem CID: 174026151
• Molecular Formula: C73H77B3N2
• Molecular Weight: 1014.87 g/mol
• Exact Mass: 1014.64
• IUPAC Name: 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene
• SMILES: Cc1ccc(-c2c3c4c5c6c2B(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc7c8cc(C(C)(C)C)cc(c8n-6c27)B5c2cc(C(C)(C)C)cc5c6cc(C(C)(C)C)cc(c6n-4c25)B3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C73H77B3N2/c1-40-20-22-41(23-21-40)58-59-66-61-67-60(58)75(49-30-26-43(27-31-49)69(5,6)7)55-37-45(71(11,12)13)33-51-53-35-47(73(17,18)19)39-57(65(53)78(67)63(51)55)76(61)56-38-46(72(14,15)16)34-52-50-32-44(70(8,9)10)36-54(62(50)77(66)64(52)56)74(59)48-28-24-42(25-29-48)68(2,3)4/h20-39H,1-19H3
• InChIKey: IHVWJHOZJGFZCQ-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.87
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene?

The IUPAC name of 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene (CID 174026151) is 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene.

What is the SMILES notation for 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene?

The canonical SMILES for 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene is Cc1ccc(-c2c3c4c5c6c2B(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc7c8cc(C(C)(C)C)cc(c8n-6c27)B5c2cc(C(C)(C)C)cc5c6cc(C(C)(C)C)cc(c6n-4c25)B3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene?

The InChIKey is IHVWJHOZJGFZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H77B3N2/c1-40-20-22-41(23-21-40)58-59-66-61-67-60(58)75(49-30-26-43(27-31-49)69(5,6)7)55-37-45(71(11,12)13)33-51-53-35-47(73(17,18)19)39-57(65(53)78(67)63(51)55)76(61)56-38-46(72(14,15)16)34-52-50-32-44(70(8,9)10)36-54(62(50)77(66)64(52)56)74(59)48-28-24-42(25-29-48)68(2,3)4/h20-39H,1-19H3.

What are the key properties of 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene?

5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene has a molecular weight of 1014.87 g/mol, XLogP of 12.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene is sourced from PubChem (CID 174026151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).