18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C90H57B2N5OS2 — CID 164932340

About 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164932340) has the molecular formula C90H57B2N5OS2 and a molecular weight of 1310.24 g/mol. Its IUPAC name is 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164932340
• Molecular Formula: C90H57B2N5OS2
• Molecular Weight: 1310.24 g/mol
• Exact Mass: 1309.42
• IUPAC Name: 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2O3)cc1
• InChI: InChI=1S/C90H57B2N5OS2/c1-6-28-58(29-7-1)65-38-16-21-44-73(65)94(61-34-12-4-13-35-61)63-52-79-88-80(53-63)96(76-47-26-41-67-66-39-17-24-49-84(66)100-90(67)76)74-45-22-19-42-69(74)91(88)71-56-72-78(57-77(71)95(79)62-36-14-5-15-37-62)97(75-46-27-51-86-87(75)68-40-18-25-50-85(68)99-86)81-54-64(55-83-89(81)92(72)70-43-20-23-48-82(70)98-83)93(59-30-8-2-9-31-59)60-32-10-3-11-33-60/h1-57H
• InChIKey: QUYYTNRVNCAJFN-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 25.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.24
LogP ≤ 5	21.52
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 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164932340) is 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2O3)cc1.

What is the InChIKey of 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is QUYYTNRVNCAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H57B2N5OS2/c1-6-28-58(29-7-1)65-38-16-21-44-73(65)94(61-34-12-4-13-35-61)63-52-79-88-80(53-63)96(76-47-26-41-67-66-39-17-24-49-84(66)100-90(67)76)74-45-22-19-42-69(74)91(88)71-56-72-78(57-77(71)95(79)62-36-14-5-15-37-62)97(75-46-27-51-86-87(75)68-40-18-25-50-85(68)99-86)81-54-64(55-83-89(81)92(72)70-43-20-23-48-82(70)98-83)93(59-30-8-2-9-31-59)60-32-10-3-11-33-60/h1-57H.

What are the key properties of 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1310.24 g/mol, XLogP of 21.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzothiophen-1-yl-28-dibenzothiophen-4-yl-15-N,15-N,25-N,22-tetraphenyl-25-N-(2-phenylphenyl)-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164932340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).