34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene

C56H37BN2O2 — CID 174129904

About 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene

34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene (PubChem CID 174129904) has the molecular formula C56H37BN2O2 and a molecular weight of 780.74 g/mol. Its IUPAC name is 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene.

Molecular Properties

• Compound Name: 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene
• PubChem CID: 174129904
• Molecular Formula: C56H37BN2O2
• Molecular Weight: 780.74 g/mol
• Exact Mass: 780.29
• IUPAC Name: 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(-c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3cc4oc5ccccc5c4c-2c31
• InChI: InChI=1S/C56H37BN2O2/c1-56(2,3)35-29-40-50-36-17-8-7-16-33(36)25-27-43(50)59-54(40)41(30-35)52-51-39-19-10-12-23-48(39)60-49(51)31-46-53(52)57(59)42-26-24-34(32-14-5-4-6-15-32)28-45(42)58(46)44-21-13-20-38-37-18-9-11-22-47(37)61-55(38)44/h4-31H,1-3H3
• InChIKey: RJWKPVWTTWXIBV-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.74
LogP ≤ 5	14.13
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 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene?

The IUPAC name of 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene (CID 174129904) is 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene.

What is the SMILES notation for 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene?

The canonical SMILES for 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene is CC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(-c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3cc4oc5ccccc5c4c-2c31.

What is the InChIKey of 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene?

The InChIKey is RJWKPVWTTWXIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37BN2O2/c1-56(2,3)35-29-40-50-36-17-8-7-16-33(36)25-27-43(50)59-54(40)41(30-35)52-51-39-19-10-12-23-48(39)60-49(51)31-46-53(52)57(59)42-26-24-34(32-14-5-4-6-15-32)28-45(42)58(46)44-21-13-20-38-37-18-9-11-22-47(37)61-55(38)44/h4-31H,1-3H3.

What are the key properties of 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene?

34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene has a molecular weight of 780.74 g/mol, XLogP of 14.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene is sourced from PubChem (CID 174129904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).