17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

C66H59B2N3 — CID 169068707

About 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (PubChem CID 169068707) has the molecular formula C66H59B2N3 and a molecular weight of 915.84 g/mol. Its IUPAC name is 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• PubChem CID: 169068707
• Molecular Formula: C66H59B2N3
• Molecular Weight: 915.84 g/mol
• Exact Mass: 915.49
• IUPAC Name: 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cccc2c43)c2cc(-c3ccccc3)cc3c2B5c2ccccc2N3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C66H59B2N3/c1-64(2,3)46-28-32-49(33-29-46)69-55-24-17-16-23-51(55)67-53-40-48(66(7,8)9)41-54-63(53)71(60-39-45(38-59(69)62(60)67)43-21-14-11-15-22-43)57-26-18-25-56-61(57)68(54)52-36-27-44(42-19-12-10-13-20-42)37-58(52)70(56)50-34-30-47(31-35-50)65(4,5)6/h10-41H,1-9H3
• InChIKey: MAYUHSMVXBZGSE-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.84
LogP ≤ 5	13.61
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 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The IUPAC name of 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (CID 169068707) is 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

What is the SMILES notation for 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The canonical SMILES for 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)ccc3B3c4cc(C(C)(C)C)cc5c4N(c4cccc2c43)c2cc(-c3ccccc3)cc3c2B5c2ccccc2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The InChIKey is MAYUHSMVXBZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59B2N3/c1-64(2,3)46-28-32-49(33-29-46)69-55-24-17-16-23-51(55)67-53-40-48(66(7,8)9)41-54-63(53)71(60-39-45(38-59(69)62(60)67)43-21-14-11-15-22-43)57-26-18-25-56-61(57)68(54)52-36-27-44(42-19-12-10-13-20-42)37-58(52)70(56)50-34-30-47(31-35-50)65(4,5)6/h10-41H,1-9H3.

What are the key properties of 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene has a molecular weight of 915.84 g/mol, XLogP of 13.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is sourced from PubChem (CID 169068707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).