22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C78H50B2N4OS2 — CID 165087903

About 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 165087903) has the molecular formula C78H50B2N4OS2 and a molecular weight of 1145.04 g/mol. Its IUPAC name is 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 165087903
• Molecular Formula: C78H50B2N4OS2
• Molecular Weight: 1145.04 g/mol
• Exact Mass: 1144.36
• IUPAC Name: 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)Sc2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C78H50B2N4OS2/c1-6-25-51(26-7-1)81(52-27-8-2-9-28-52)56-45-69-76-70(46-56)84(66-41-20-16-35-58(66)60-37-24-38-61-59-36-17-22-43-71(59)85-78(60)61)68-50-73-65(49-64(68)79(76)62-39-18-21-42-67(62)83(69)55-33-14-5-15-34-55)80-63-40-19-23-44-72(63)86-74-47-57(48-75(87-73)77(74)80)82(53-29-10-3-11-30-53)54-31-12-4-13-32-54/h1-50H
• InChIKey: QGOPFFNFPBLDMR-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 26.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.04
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 165087903) is 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Sc2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is QGOPFFNFPBLDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50B2N4OS2/c1-6-25-51(26-7-1)81(52-27-8-2-9-28-52)56-45-69-76-70(46-56)84(66-41-20-16-35-58(66)60-37-24-38-61-59-36-17-22-43-71(59)85-78(60)61)68-50-73-65(49-64(68)79(76)62-39-18-21-42-67(62)83(69)55-33-14-5-15-34-55)80-63-40-19-23-44-72(63)86-74-47-57(48-75(87-73)77(74)80)82(53-29-10-3-11-30-53)54-31-12-4-13-32-54/h1-50H.

What are the key properties of 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1145.04 g/mol, XLogP of 17.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 165087903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).