15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene

C64H66BN3O — CID 176722003

About 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene

15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene (PubChem CID 176722003) has the molecular formula C64H66BN3O and a molecular weight of 904.06 g/mol. Its IUPAC name is 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
• PubChem CID: 176722003
• Molecular Formula: C64H66BN3O
• Molecular Weight: 904.06 g/mol
• Exact Mass: 903.53
• IUPAC Name: 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),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(c3oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c32)n2c3ccc(C(C)(C)C)cc3c3cc5c6ccccc6n(-c6ccccc6)c5c-4c32)cc1
• InChI: InChI=1S/C64H66BN3O/c1-60(2,3)37-25-28-42(29-26-37)67-52-35-40(63(10,11)12)32-47-53-55-45(43-23-19-20-24-50(43)66(55)41-21-17-16-18-22-41)36-46-44-31-38(61(4,5)6)27-30-51(44)68(56(46)53)65(54(47)52)59-57(67)48-33-39(62(7,8)9)34-49(58(48)69-59)64(13,14)15/h16-36H,1-15H3
• InChIKey: QDUPLRZZKDPSQO-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 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene (CID 176722003) is 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),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(c3oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c32)n2c3ccc(C(C)(C)C)cc3c3cc5c6ccccc6n(-c6ccccc6)c5c-4c32)cc1.

What is the InChIKey of 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

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

What are the key properties of 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),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 15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 176722003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).