22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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

C90H59B2N5OSe — CID 164938097

About 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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

22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 164938097) has the molecular formula C90H59B2N5OSe and a molecular weight of 1327.08 g/mol. Its IUPAC name is 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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: 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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: 164938097
• Molecular Formula: C90H59B2N5OSe
• Molecular Weight: 1327.08 g/mol
• Exact Mass: 1327.41
• IUPAC Name: 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2[se]c2ccccc25)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)O5)cc1
• InChI: InChI=1S/C90H59B2N5OSe/c1-7-30-60(31-8-1)68-42-19-24-48-76(68)94(64-38-15-5-16-39-64)66-54-82-88-83(55-66)97(80-52-29-45-71-70-44-21-28-53-87(70)99-90(71)80)81-59-85-75(58-74(81)91(88)73-47-23-27-51-79(73)96(82)77-49-25-20-43-69(77)61-32-9-2-10-33-61)92-72-46-22-26-50-78(72)95(65-40-17-6-18-41-65)84-56-67(57-86(98-85)89(84)92)93(62-34-11-3-12-35-62)63-36-13-4-14-37-63/h1-59H
• InChIKey: SNRFDCIHNXHRTR-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.08
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 164938097) is 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2[se]c2ccccc25)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)O5)cc1.

What is the InChIKey of 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 SNRFDCIHNXHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H59B2N5OSe/c1-7-30-60(31-8-1)68-42-19-24-48-76(68)94(64-38-15-5-16-39-64)66-54-82-88-83(55-66)97(80-52-29-45-71-70-44-21-28-53-87(70)99-90(71)80)81-59-85-75(58-74(81)91(88)73-47-23-27-51-79(73)96(82)77-49-25-20-43-69(77)61-32-9-2-10-33-61)92-72-46-22-26-50-78(72)95(65-40-17-6-18-41-65)84-56-67(57-86(98-85)89(84)92)93(62-34-11-3-12-35-62)63-36-13-4-14-37-63/h1-59H.

What are the key properties of 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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?

22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 1327.08 g/mol, XLogP of 19.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-dibenzoselenophen-4-yl-15-N,15-N,25-N,12-tetraphenyl-25-N,28-bis(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 164938097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).