23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine

C62H42BN3O2 — CID 174130070

About 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine

23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine (PubChem CID 174130070) has the molecular formula C62H42BN3O2 and a molecular weight of 871.85 g/mol. Its IUPAC name is 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine.

Molecular Properties

• Compound Name: 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine
• PubChem CID: 174130070
• Molecular Formula: C62H42BN3O2
• Molecular Weight: 871.85 g/mol
• Exact Mass: 871.34
• IUPAC Name: 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3c1c-2cc1c3oc2ccccc21
• InChI: InChI=1S/C62H42BN3O2/c1-62(2,3)38-33-47-46-36-48-44-24-13-15-28-55(44)68-61(48)59-57(46)63(66-51-32-29-37-17-10-11-22-42(37)56(51)49(34-38)58(47)66)50-31-30-41(64(39-18-6-4-7-19-39)40-20-8-5-9-21-40)35-53(50)65(59)52-26-16-25-45-43-23-12-14-27-54(43)67-60(45)52/h4-36H,1-3H3
• InChIKey: VJWMYZOVDDLIET-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.85
LogP ≤ 5	15.93
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-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine?

The IUPAC name of 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine (CID 174130070) is 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine.

What is the SMILES notation for 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine?

The canonical SMILES for 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine is CC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3c1c-2cc1c3oc2ccccc21.

What is the InChIKey of 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine?

The InChIKey is VJWMYZOVDDLIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42BN3O2/c1-62(2,3)38-33-47-46-36-48-44-24-13-15-28-55(44)68-61(48)59-57(46)63(66-51-32-29-37-17-10-11-22-42(37)56(51)49(34-38)58(47)66)50-31-30-41(64(39-18-6-4-7-19-39)40-20-8-5-9-21-40)35-53(50)65(59)52-26-16-25-45-43-23-12-14-27-54(43)67-60(45)52/h4-36H,1-3H3.

What are the key properties of 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine?

23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine has a molecular weight of 871.85 g/mol, XLogP of 15.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine is sourced from PubChem (CID 174130070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).