15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene

C66H62BN3O — CID 176721893

About 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene

15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene (PubChem CID 176721893) has the molecular formula C66H62BN3O and a molecular weight of 924.05 g/mol. Its IUPAC name is 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
• PubChem CID: 176721893
• Molecular Formula: C66H62BN3O
• Molecular Weight: 924.05 g/mol
• Exact Mass: 923.50
• IUPAC Name: 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3oc4c(c3c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2B4n2c4ccc(C(C)(C)C)cc4c4cc5c(c-3c42)c2ccccc2n5-c2ccccc2)cc1
• InChI: InChI=1S/C66H62BN3O/c1-63(2,3)41-25-22-39(23-26-41)40-24-33-56-50(34-40)61-62(71-56)67-59-51(36-44(66(10,11)12)37-55(59)69(61)46-30-27-42(28-31-46)64(4,5)6)58-57-47-20-16-17-21-52(47)68(45-18-14-13-15-19-45)54(57)38-49-48-35-43(65(7,8)9)29-32-53(48)70(67)60(49)58/h13-38H,1-12H3
• InChIKey: MZFCOUFOMMTVBF-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.05
LogP ≤ 5	16.91
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 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene (CID 176721893) is 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc(-c2ccc3oc4c(c3c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc3c2B4n2c4ccc(C(C)(C)C)cc4c4cc5c(c-3c42)c2ccccc2n5-c2ccccc2)cc1.

What is the InChIKey of 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The InChIKey is MZFCOUFOMMTVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62BN3O/c1-63(2,3)41-25-22-39(23-26-41)40-24-33-56-50(34-40)61-62(71-56)67-59-51(36-44(66(10,11)12)37-55(59)69(61)46-30-27-42(28-31-46)64(4,5)6)58-57-47-20-16-17-21-52(47)68(45-18-14-13-15-19-45)54(57)38-49-48-35-43(65(7,8)9)29-32-53(48)70(67)60(49)58/h13-38H,1-12H3.

What are the key properties of 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene?

15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene has a molecular weight of 924.05 g/mol, XLogP of 16.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,33-ditert-butyl-26,30-bis(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),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 176721893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).