5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene

C73H77B3N2 — CID 174025957

About 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene

5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene (PubChem CID 174025957) has the molecular formula C73H77B3N2 and a molecular weight of 1014.87 g/mol. Its IUPAC name is 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene
• PubChem CID: 174025957
• Molecular Formula: C73H77B3N2
• Molecular Weight: 1014.87 g/mol
• Exact Mass: 1014.64
• IUPAC Name: 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene
• SMILES: Cc1ccccc1-c1c2c3c4c5c1B(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)c6c7c(C(C)(C)C)ccc(c7n-5c16)B4c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc(c5n-3c14)B2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C73H77B3N2/c1-40-22-20-21-23-47(40)56-59-67-61-66-60(56)75(46-30-26-42(27-31-46)69(5,6)7)54-38-43(70(8,9)10)36-48-49-37-44(71(11,12)13)39-55(63(49)77(66)62(48)54)76(61)53-35-33-51(73(17,18)19)58-57-50(72(14,15)16)32-34-52(64(57)78(67)65(53)58)74(59)45-28-24-41(25-29-45)68(2,3)4/h20-39H,1-19H3
• InChIKey: OTYJELQDQVIFAG-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 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

The IUPAC name of 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene (CID 174025957) is 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene.

What is the SMILES notation for 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

The canonical SMILES for 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene is Cc1ccccc1-c1c2c3c4c5c1B(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)c6c7c(C(C)(C)C)ccc(c7n-5c16)B4c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc(c5n-3c14)B2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

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

What are the key properties of 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-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 5,13,20,26-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(2-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(34),3,5,7,10,12,14,17(22),18,20,24(29),25,27,31(35),32-pentadecaene is sourced from PubChem (CID 174025957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).