12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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

C108H72B2N4SSe — CID 164802295

About 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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

12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 164802295) has the molecular formula C108H72B2N4SSe and a molecular weight of 1558.44 g/mol. Its IUPAC name is 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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: 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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: 164802295
• Molecular Formula: C108H72B2N4SSe
• Molecular Weight: 1558.44 g/mol
• Exact Mass: 1558.48
• IUPAC Name: 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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(-c2cccc(-c3ccccc3)c2-c2c3c(cc4c2[Se]c2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2ccccc2N5c2c(-c4ccccc4)cccc2-c2ccccc2)B2c4ccccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)S3)cc1
• InChI: InChI=1S/C108H72B2N4SSe/c1-11-38-73(39-12-1)85-58-35-59-86(74-40-13-2-14-41-74)101(85)102-107-93(109-91-64-31-33-66-95(91)113(105-87(75-42-15-3-16-43-75)60-36-61-88(105)76-44-17-4-18-45-76)97-68-83(70-99(115-107)103(97)109)111(79-50-23-7-24-51-79)80-52-25-8-26-53-80)72-94-108(102)116-100-71-84(112(81-54-27-9-28-55-81)82-56-29-10-30-57-82)69-98-104(100)110(94)92-65-32-34-67-96(92)114(98)106-89(77-46-19-5-20-47-77)62-37-63-90(106)78-48-21-6-22-49-78/h1-72H
• InChIKey: UTDGZVRIIFDYHO-UHFFFAOYSA-N
• XLogP: 23.33
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1558.44
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 164802295) is 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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(-c2cccc(-c3ccccc3)c2-c2c3c(cc4c2[Se]c2cc(N(c5ccccc5)c5ccccc5)cc5c2B4c2ccccc2N5c2c(-c4ccccc4)cccc2-c2ccccc2)B2c4ccccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)S3)cc1.

What is the InChIKey of 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 UTDGZVRIIFDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H72B2N4SSe/c1-11-38-73(39-12-1)85-58-35-59-86(74-40-13-2-14-41-74)101(85)102-107-93(109-91-64-31-33-66-95(91)113(105-87(75-42-15-3-16-43-75)60-36-61-88(105)76-44-17-4-18-45-76)97-68-83(70-99(115-107)103(97)109)111(79-50-23-7-24-51-79)80-52-25-8-26-53-80)72-94-108(102)116-100-71-84(112(81-54-27-9-28-55-81)82-56-29-10-30-57-82)69-98-104(100)110(94)92-65-32-34-67-96(92)114(98)106-89(77-46-19-5-20-47-77)62-37-63-90(106)78-48-21-6-22-49-78/h1-72H.

What are the key properties of 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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?

12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 1558.44 g/mol, XLogP of 23.33, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20,28-tris(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-thia-22-selena-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 164802295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).