20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C84H54B2N4OS2 — CID 164802409

About 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164802409) has the molecular formula C84H54B2N4OS2 and a molecular weight of 1221.14 g/mol. Its IUPAC name is 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164802409
• Molecular Formula: C84H54B2N4OS2
• Molecular Weight: 1221.14 g/mol
• Exact Mass: 1220.39
• IUPAC Name: 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(c(-c5ccccc5-c5cccc6c5oc5ccccc56)c2S3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C84H54B2N4OS2/c1-7-28-55(29-8-1)87(56-30-9-2-10-31-56)61-50-74-80-77(52-61)92-83-70(85(80)68-45-22-24-47-72(68)89(74)59-36-15-5-16-37-59)54-71-84(79(83)65-42-20-19-40-63(65)66-43-27-44-67-64-41-21-26-49-76(64)91-82(66)67)93-78-53-62(88(57-32-11-3-12-33-57)58-34-13-4-14-35-58)51-75-81(78)86(71)69-46-23-25-48-73(69)90(75)60-38-17-6-18-39-60/h1-54H
• InChIKey: QDGUSXVNOSXCSA-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 26.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.14
LogP ≤ 5	19.39
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 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164802409) is 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(c(-c5ccccc5-c5cccc6c5oc5ccccc56)c2S3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is QDGUSXVNOSXCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54B2N4OS2/c1-7-28-55(29-8-1)87(56-30-9-2-10-31-56)61-50-74-80-77(52-61)92-83-70(85(80)68-45-22-24-47-72(68)89(74)59-36-15-5-16-37-59)54-71-84(79(83)65-42-20-19-40-63(65)66-43-27-44-67-64-41-21-26-49-76(64)91-82(66)67)93-78-53-62(88(57-32-11-3-12-33-57)58-34-13-4-14-35-58)51-75-81(78)86(71)69-46-23-25-48-73(69)90(75)60-38-17-6-18-39-60/h1-54H.

What are the key properties of 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1221.14 g/mol, XLogP of 19.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164802409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).