5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-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

C66H71B3N2 — CID 174026119

About 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-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)-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 174026119) has the molecular formula C66H71B3N2 and a molecular weight of 924.74 g/mol. Its IUPAC name is 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-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)-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: 174026119
• Molecular Formula: C66H71B3N2
• Molecular Weight: 924.74 g/mol
• Exact Mass: 924.59
• IUPAC Name: 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(B2c3cc4c5c6c3-n3c7c2cc(C(C)(C)C)cc7c2cc(C(C)(C)C)cc(c23)B6c2cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c23)B4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C66H71B3N2/c1-61(2,3)36-19-23-42(24-20-36)67-48-31-38(63(7,8)9)27-44-46-29-40(65(13,14)15)33-50-57(46)70(55(44)48)59-52(67)35-53-60-54(59)69(50)51-34-41(66(16,17)18)30-47-45-28-39(64(10,11)12)32-49(56(45)71(60)58(47)51)68(53)43-25-21-37(22-26-43)62(4,5)6/h19-35H,1-18H3
• InChIKey: LJEFQPJQWVMICC-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.74
LogP ≤ 5	10.47
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)-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)-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 174026119) is 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-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)-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)-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 CC(C)(C)c1ccc(B2c3cc4c5c6c3-n3c7c2cc(C(C)(C)C)cc7c2cc(C(C)(C)C)cc(c23)B6c2cc(C(C)(C)C)cc3c6cc(C(C)(C)C)cc(c6n-5c23)B4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-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 LJEFQPJQWVMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71B3N2/c1-61(2,3)36-19-23-42(24-20-36)67-48-31-38(63(7,8)9)27-44-46-29-40(65(13,14)15)33-50-57(46)70(55(44)48)59-52(67)35-53-60-54(59)69(50)51-34-41(66(16,17)18)30-47-45-28-39(64(10,11)12)32-49(56(45)71(60)58(47)51)68(53)43-25-21-37(22-26-43)62(4,5)6/h19-35H,1-18H3.

What are the key properties of 5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-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)-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 924.74 g/mol, XLogP of 10.47, 2 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)-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 174026119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).