22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene

C52H42BN3O — CID 176721966

About 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene

22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene (PubChem CID 176721966) has the molecular formula C52H42BN3O and a molecular weight of 735.74 g/mol. Its IUPAC name is 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene
• PubChem CID: 176721966
• Molecular Formula: C52H42BN3O
• Molecular Weight: 735.74 g/mol
• Exact Mass: 735.34
• IUPAC Name: 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2oc2ccccc32)n2c3cc5c6ccccc6n(-c6ccccc6)c5cc3c3cccc-4c32)cc1
• InChI: InChI=1S/C52H42BN3O/c1-51(2,3)31-23-25-34(26-24-31)55-45-28-32(52(4,5)6)27-41-37-20-14-19-36-40-29-43-39(35-17-10-12-21-42(35)54(43)33-15-8-7-9-16-33)30-44(40)56(49(36)37)53(47(41)45)48-38-18-11-13-22-46(38)57-50(48)55/h7-30H,1-6H3
• InChIKey: CLTHPGRYBMASGC-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.74
LogP ≤ 5	12.65
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 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

The IUPAC name of 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene (CID 176721966) is 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene.

What is the SMILES notation for 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

The canonical SMILES for 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2oc2ccccc32)n2c3cc5c6ccccc6n(-c6ccccc6)c5cc3c3cccc-4c32)cc1.

What is the InChIKey of 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

The InChIKey is CLTHPGRYBMASGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN3O/c1-51(2,3)31-23-25-34(26-24-31)55-45-28-32(52(4,5)6)27-41-37-20-14-19-36-40-29-43-39(35-17-10-12-21-42(35)54(43)33-15-8-7-9-16-33)30-44(40)56(49(36)37)53(47(41)45)48-38-18-11-13-22-46(38)57-50(48)55/h7-30H,1-6H3.

What are the key properties of 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene has a molecular weight of 735.74 g/mol, XLogP of 12.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-1,11,25-triaza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene is sourced from PubChem (CID 176721966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).