8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine

C58H34BN3O2 — CID 174130064

About 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine

8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine (PubChem CID 174130064) has the molecular formula C58H34BN3O2 and a molecular weight of 815.74 g/mol. Its IUPAC name is 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine.

Molecular Properties

• Compound Name: 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine
• PubChem CID: 174130064
• Molecular Formula: C58H34BN3O2
• Molecular Weight: 815.74 g/mol
• Exact Mass: 815.27
• IUPAC Name: 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2c4c(cc5c2oc2ccccc25)-c2cccc5c6cc7ccccc7cc6n(c25)B34)cc1
• InChI: InChI=1S/C58H34BN3O2/c1-3-17-37(18-4-1)60(38-19-5-2-6-20-38)39-29-30-48-51(33-39)61(49-26-14-25-44-40-21-9-11-27-52(40)63-57(44)49)56-54-46(34-47-41-22-10-12-28-53(41)64-58(47)56)43-24-13-23-42-45-31-35-15-7-8-16-36(35)32-50(45)62(55(42)43)59(48)54/h1-34H
• InChIKey: YRLKAKFZTRKILA-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.74
LogP ≤ 5	14.63
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 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine?

The IUPAC name of 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine (CID 174130064) is 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine.

What is the SMILES notation for 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine?

The canonical SMILES for 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2c4c(cc5c2oc2ccccc25)-c2cccc5c6cc7ccccc7cc6n(c25)B34)cc1.

What is the InChIKey of 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine?

The InChIKey is YRLKAKFZTRKILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34BN3O2/c1-3-17-37(18-4-1)60(38-19-5-2-6-20-38)39-29-30-48-51(33-39)61(49-26-14-25-44-40-21-9-11-27-52(40)63-57(44)49)56-54-46(34-47-41-22-10-12-28-53(41)64-58(47)56)43-24-13-23-42-45-31-35-15-7-8-16-36(35)32-50(45)62(55(42)43)59(48)54/h1-34H.

What are the key properties of 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine?

8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine has a molecular weight of 815.74 g/mol, XLogP of 14.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.028,33.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26,28,30,32,34-heptadecaen-5-amine is sourced from PubChem (CID 174130064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).