23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene

C56H39BN2O3 — CID 174016361

About 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene

23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene (PubChem CID 174016361) has the molecular formula C56H39BN2O3 and a molecular weight of 798.75 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene.

Molecular Properties

• Compound Name: 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene
• PubChem CID: 174016361
• Molecular Formula: C56H39BN2O3
• Molecular Weight: 798.75 g/mol
• Exact Mass: 798.31
• IUPAC Name: 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(-c6ccccc6)cc4)c4c3c(cc3oc6ccccc6c43)-c3ccc4ccccc4c32)Oc2ccccc2O5)cc1
• InChI: InChI=1S/C56H39BN2O3/c1-56(2,3)37-24-28-39(29-25-37)59-54-40-16-8-7-15-36(40)23-30-41(54)43-31-51-52(42-17-9-10-18-46(42)60-51)55-53(43)57(59)44-32-49-50(62-48-20-12-11-19-47(48)61-49)33-45(44)58(55)38-26-21-35(22-27-38)34-13-5-4-6-14-34/h4-33H,1-3H3
• InChIKey: ZPUUOALIHOWLMJ-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.75
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene?

The IUPAC name of 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene (CID 174016361) is 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene.

What is the SMILES notation for 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene?

The canonical SMILES for 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(-c6ccccc6)cc4)c4c3c(cc3oc6ccccc6c43)-c3ccc4ccccc4c32)Oc2ccccc2O5)cc1.

What is the InChIKey of 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene?

The InChIKey is ZPUUOALIHOWLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39BN2O3/c1-56(2,3)37-24-28-39(29-25-37)59-54-40-16-8-7-15-36(40)23-30-41(54)43-31-51-52(42-17-9-10-18-46(42)60-51)55-53(43)57(59)44-32-49-50(62-48-20-12-11-19-47(48)61-49)33-45(44)58(55)38-26-21-35(22-27-38)34-13-5-4-6-14-34/h4-33H,1-3H3.

What are the key properties of 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene?

23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene has a molecular weight of 798.75 g/mol, XLogP of 14.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butylphenyl)-39-(4-phenylphenyl)-9,28,35-trioxa-23,39-diaza-24-boradecacyclo[22.15.1.02,10.03,8.012,40.013,22.016,21.025,38.027,36.029,34]tetraconta-1(40),2(10),3,5,7,11,13(22),14,16,18,20,25,27(36),29,31,33,37-heptadecaene is sourced from PubChem (CID 174016361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).