5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene

C64H66BN3O — CID 176721870

About 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene

5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene (PubChem CID 176721870) has the molecular formula C64H66BN3O and a molecular weight of 904.06 g/mol. Its IUPAC name is 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
• PubChem CID: 176721870
• Molecular Formula: C64H66BN3O
• Molecular Weight: 904.06 g/mol
• Exact Mass: 903.53
• IUPAC Name: 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)n2c3ccc(C(C)(C)C)cc3c3cc5c(c-4c32)c2cc(C(C)(C)C)ccc2n5-c2ccccc2)cc1
• InChI: InChI=1S/C64H66BN3O/c1-60(2,3)37-21-26-43(27-22-37)67-52-35-41(64(13,14)15)34-48-55-54-46-32-39(62(7,8)9)23-28-49(46)66(42-19-17-16-18-20-42)51(54)36-45-44-31-38(61(4,5)6)24-29-50(44)68(57(45)55)65(56(48)52)59-58(67)47-33-40(63(10,11)12)25-30-53(47)69-59/h16-36H,1-15H3
• InChIKey: JYLJTRCMBFUABB-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.06
LogP ≤ 5	16.54
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 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene (CID 176721870) is 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)n2c3ccc(C(C)(C)C)cc3c3cc5c(c-4c32)c2cc(C(C)(C)C)ccc2n5-c2ccccc2)cc1.

What is the InChIKey of 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The InChIKey is JYLJTRCMBFUABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66BN3O/c1-60(2,3)37-21-26-43(27-22-37)67-52-35-41(64(13,14)15)34-48-55-54-46-32-39(62(7,8)9)23-28-49(46)66(42-19-17-16-18-20-42)51(54)36-45-44-31-38(61(4,5)6)24-29-50(44)68(57(45)55)65(56(48)52)59-58(67)47-33-40(63(10,11)12)25-30-53(47)69-59/h16-36H,1-15H3.

What are the key properties of 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene has a molecular weight of 904.06 g/mol, XLogP of 16.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 176721870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).