15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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

C90H57B2N5OS2 — CID 164932214

About 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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

15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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 164932214) has the molecular formula C90H57B2N5OS2 and a molecular weight of 1310.24 g/mol. Its IUPAC name is 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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: 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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: 164932214
• Molecular Formula: C90H57B2N5OS2
• Molecular Weight: 1310.24 g/mol
• Exact Mass: 1309.42
• IUPAC Name: 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3cccc5c3sc3ccccc35)c3cc(N(c5ccccc5)c5cccc6sc7ccccc7c56)cc(c32)O4)cc1
• InChI: InChI=1S/C90H57B2N5OS2/c1-6-28-58(29-7-1)65-38-16-21-44-73(65)96-78-57-82-72(56-71(78)91-69-42-19-22-45-74(69)95(62-36-14-5-15-37-62)79-52-63(53-80(96)88(79)91)93(59-30-8-2-9-31-59)60-32-10-3-11-33-60)92-70-43-20-23-46-75(70)97(77-48-26-41-67-66-39-17-24-49-84(66)100-90(67)77)81-54-64(55-83(98-82)89(81)92)94(61-34-12-4-13-35-61)76-47-27-51-86-87(76)68-40-18-25-50-85(68)99-86/h1-57H
• InChIKey: JLUICOHCKVAFOL-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 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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 164932214) is 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3cccc5c3sc3ccccc35)c3cc(N(c5ccccc5)c5cccc6sc7ccccc7c56)cc(c32)O4)cc1.

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

What are the key properties of 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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?

15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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 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 15-N-dibenzothiophen-1-yl-12-dibenzothiophen-4-yl-15-N,25-N,25-N,28-tetraphenyl-22-(2-phenylphenyl)-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 164932214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).