12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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

C96H61B2N5OS2 — CID 164932310

About 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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

12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 164932310) has the molecular formula C96H61B2N5OS2 and a molecular weight of 1386.34 g/mol. Its IUPAC name is 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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: 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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: 164932310
• Molecular Formula: C96H61B2N5OS2
• Molecular Weight: 1386.34 g/mol
• Exact Mass: 1385.45
• IUPAC Name: 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5cccc6sc7ccccc7c56)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3cccc5sc6ccccc6c35)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)O4)cc1
• InChI: InChI=1S/C96H61B2N5OS2/c1-7-30-62(31-8-1)70-44-27-45-71(63-32-9-2-10-33-63)96(70)103-82-61-86-77(98-75-47-22-24-49-79(75)102(81-51-29-55-91-93(81)73-43-20-26-53-89(73)106-91)85-58-69(59-87(104-86)95(85)98)100(66-38-15-5-16-39-66)67-40-17-6-18-41-67)60-76(82)97-74-46-21-23-48-78(74)101(80-50-28-54-90-92(80)72-42-19-25-52-88(72)105-90)83-56-68(57-84(103)94(83)97)99(64-34-11-3-12-35-64)65-36-13-4-14-37-65/h1-61H
• InChIKey: GWOUBKRTQHYRKO-UHFFFAOYSA-N
• XLogP: 23.18
• TPSA: 25.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.34
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 164932310) is 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5cccc6sc7ccccc7c56)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3cccc5sc6ccccc6c35)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)O4)cc1.

What is the InChIKey of 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 GWOUBKRTQHYRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61B2N5OS2/c1-7-30-62(31-8-1)70-44-27-45-71(63-32-9-2-10-33-63)96(70)103-82-61-86-77(98-75-47-22-24-49-79(75)102(81-51-29-55-91-93(81)73-43-20-26-53-89(73)106-91)85-58-69(59-87(104-86)95(85)98)100(66-38-15-5-16-39-66)67-40-17-6-18-41-67)60-76(82)97-74-46-21-23-48-78(74)101(80-50-28-54-90-92(80)72-42-19-25-52-88(72)105-90)83-56-68(57-84(103)94(83)97)99(64-34-11-3-12-35-64)65-36-13-4-14-37-65/h1-61H.

What are the key properties of 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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?

12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 1386.34 g/mol, XLogP of 23.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-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 164932310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).