N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine

C62H42BN3O2 — CID 174141587

About N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine

N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine (PubChem CID 174141587) has the molecular formula C62H42BN3O2 and a molecular weight of 871.85 g/mol. Its IUPAC name is N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine
• PubChem CID: 174141587
• Molecular Formula: C62H42BN3O2
• Molecular Weight: 871.85 g/mol
• Exact Mass: 871.34
• IUPAC Name: N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine
• SMILES: CCCCc1ccc(N(c2ccccc2)c2ccc3c(c2)B2c4c(cc5oc6ccccc6c5c4-c4cccc5c6c7ccccc7ccc6n2c45)N3c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C62H42BN3O2/c1-2-3-15-38-28-31-41(32-29-38)64(40-17-5-4-6-18-40)42-33-35-50-49(36-42)63-60-53(65(50)52-25-14-22-45-44-20-9-11-26-54(44)68-62(45)52)37-56-58(46-21-10-12-27-55(46)67-56)59(60)48-24-13-23-47-57-43-19-8-7-16-39(43)30-34-51(57)66(63)61(47)48/h4-14,16-37H,2-3,15H2,1H3
• InChIKey: BJZKZUFUEWXXQC-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.85
LogP ≤ 5	15.98
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 N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine?

The IUPAC name of N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine (CID 174141587) is N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine.

What is the SMILES notation for N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine?

The canonical SMILES for N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine is CCCCc1ccc(N(c2ccccc2)c2ccc3c(c2)B2c4c(cc5oc6ccccc6c5c4-c4cccc5c6c7ccccc7ccc6n2c45)N3c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine?

The InChIKey is BJZKZUFUEWXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42BN3O2/c1-2-3-15-38-28-31-41(32-29-38)64(40-17-5-4-6-18-40)42-33-35-50-49(36-42)63-60-53(65(50)52-25-14-22-45-44-20-9-11-26-54(44)68-62(45)52)37-56-58(46-21-10-12-27-55(46)67-56)59(60)48-24-13-23-47-57-43-19-8-7-16-39(43)30-34-51(57)66(63)61(47)48/h4-14,16-37H,2-3,15H2,1H3.

What are the key properties of N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine?

N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine has a molecular weight of 871.85 g/mol, XLogP of 15.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-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-heptadecaen-17-amine is sourced from PubChem (CID 174141587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).