15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

C57H43BN2O — CID 174125529

About 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (PubChem CID 174125529) has the molecular formula C57H43BN2O and a molecular weight of 782.80 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
• PubChem CID: 174125529
• Molecular Formula: C57H43BN2O
• Molecular Weight: 782.80 g/mol
• Exact Mass: 782.35
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c6c7ccccc7oc6n3c25)-c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H43BN2O/c1-56(2,3)37-27-28-48(42(31-37)35-19-10-7-11-20-35)59-49-33-46-43(38-21-12-14-25-45(38)57(46,4)5)32-47(49)58-53-44(29-36(30-50(53)59)34-17-8-6-9-18-34)39-23-16-24-41-52-40-22-13-15-26-51(40)61-55(52)60(58)54(39)41/h6-33H,1-5H3
• InChIKey: VYEWYFDENWFFEY-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.80
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (CID 174125529) is 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c6c7ccccc7oc6n3c25)-c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The InChIKey is VYEWYFDENWFFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43BN2O/c1-56(2,3)37-27-28-48(42(31-37)35-19-10-7-11-20-35)59-49-33-46-43(38-21-12-14-25-45(38)57(46,4)5)32-47(49)58-53-44(29-36(30-50(53)59)34-17-8-6-9-18-34)39-23-16-24-41-52-40-22-13-15-26-51(40)61-55(52)60(58)54(39)41/h6-33H,1-5H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene has a molecular weight of 782.80 g/mol, XLogP of 13.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-18-phenyl-33-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is sourced from PubChem (CID 174125529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).