8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene

C60H58BN3O — CID 176721618

About 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene

8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene (PubChem CID 176721618) has the molecular formula C60H58BN3O and a molecular weight of 847.96 g/mol. Its IUPAC name is 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene.

Molecular Properties

• Compound Name: 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene
• PubChem CID: 176721618
• Molecular Formula: C60H58BN3O
• Molecular Weight: 847.96 g/mol
• Exact Mass: 847.47
• IUPAC Name: 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc6c7cc(C(C)(C)C)ccc7n(-c7ccccc7)c6c5c5cc(C(C)(C)C)cc3c54)-c3oc4ccccc4c32)cc1
• InChI: InChI=1S/C60H58BN3O/c1-57(2,3)35-22-25-40(26-23-35)64-55-42-20-16-17-21-50(42)65-56(55)45-32-38(60(10,11)12)34-49-52(45)61(64)46-33-37(59(7,8)9)31-44-51-48(63(49)53(44)46)29-27-41-43-30-36(58(4,5)6)24-28-47(43)62(54(41)51)39-18-14-13-15-19-39/h13-34H,1-12H3
• InChIKey: VFAREXXZJQNRSQ-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.96
LogP ≤ 5	15.05
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 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene?

The IUPAC name of 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene (CID 176721618) is 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene.

What is the SMILES notation for 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene?

The canonical SMILES for 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc6c7cc(C(C)(C)C)ccc7n(-c7ccccc7)c6c5c5cc(C(C)(C)C)cc3c54)-c3oc4ccccc4c32)cc1.

What is the InChIKey of 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene?

The InChIKey is VFAREXXZJQNRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58BN3O/c1-57(2,3)35-22-25-40(26-23-35)64-55-42-20-16-17-21-50(42)65-56(55)45-32-38(60(10,11)12)34-49-52(45)61(64)46-33-37(59(7,8)9)31-44-51-48(63(49)53(44)46)29-27-41-43-30-36(58(4,5)6)24-28-47(43)62(54(41)51)39-18-14-13-15-19-39/h13-34H,1-12H3.

What are the key properties of 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene?

8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene has a molecular weight of 847.96 g/mol, XLogP of 15.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,17,33-tritert-butyl-21-(4-tert-butylphenyl)-12-phenyl-29-oxa-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.023,28.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),23,25,27,31(37),32,34-hexadecaene is sourced from PubChem (CID 176721618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).