6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene

C58H58BN3O — CID 169287325

About 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene

6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene (PubChem CID 169287325) has the molecular formula C58H58BN3O and a molecular weight of 823.93 g/mol. Its IUPAC name is 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene.

Molecular Properties

• Compound Name: 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
• PubChem CID: 169287325
• Molecular Formula: C58H58BN3O
• Molecular Weight: 823.93 g/mol
• Exact Mass: 823.47
• IUPAC Name: 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c(cc(C(C)(C)C)cc42)-c2cc(C(C)(C)C)cc4c2N3c2ccc3c5ccccc5n(-c5ccccc5)c3c2O4)cc1
• InChI: InChI=1S/C58H58BN3O/c1-55(2,3)35-22-25-40(26-23-35)60-48-32-36(56(4,5)6)24-28-45(48)59-51-43(30-37(33-49(51)60)57(7,8)9)44-31-38(58(10,11)12)34-50-52(44)62(59)47-29-27-42-41-20-16-17-21-46(41)61(53(42)54(47)63-50)39-18-14-13-15-19-39/h13-34H,1-12H3
• InChIKey: PHYDMVGUDZFQTE-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.93
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The IUPAC name of 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene (CID 169287325) is 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene.

What is the SMILES notation for 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The canonical SMILES for 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c(cc(C(C)(C)C)cc42)-c2cc(C(C)(C)C)cc4c2N3c2ccc3c5ccccc5n(-c5ccccc5)c3c2O4)cc1.

What is the InChIKey of 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The InChIKey is PHYDMVGUDZFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58BN3O/c1-55(2,3)35-22-25-40(26-23-35)60-48-32-36(56(4,5)6)24-28-45(48)59-51-43(30-37(33-49(51)60)57(7,8)9)44-31-38(58(10,11)12)34-50-52(44)62(59)47-29-27-42-41-20-16-17-21-46(41)61(53(42)54(47)63-50)39-18-14-13-15-19-39/h13-34H,1-12H3.

What are the key properties of 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene has a molecular weight of 823.93 g/mol, XLogP of 14.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,17-tritert-butyl-9-(4-tert-butylphenyl)-23-phenyl-20-oxa-1,9,23-triaza-2-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene is sourced from PubChem (CID 169287325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).