15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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

C90H55B2N5OSe3 — CID 164938105

About 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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

15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 164938105) has the molecular formula C90H55B2N5OSe3 and a molecular weight of 1480.97 g/mol. Its IUPAC name is 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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: 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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: 164938105
• Molecular Formula: C90H55B2N5OSe3
• Molecular Weight: 1480.97 g/mol
• Exact Mass: 1483.21
• IUPAC Name: 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)[se]c2ccccc25)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccc4c(c3)[se]c3ccccc34)c3cc(N(c4ccccc4)c4ccc6c(c4)[se]c4ccccc46)cc(c32)O5)cc1
• InChI: InChI=1S/C90H55B2N5OSe3/c1-5-23-56(24-6-1)93(57-25-7-2-8-26-57)63-47-78-89-79(48-63)97(62-43-46-70-67-33-15-22-40-85(67)101-88(70)53-62)77-55-81-74(54-73(77)91(89)71-34-16-18-36-75(71)95(78)59-29-11-4-12-30-59)92-72-35-17-19-37-76(72)96(61-42-45-69-66-32-14-21-39-84(66)100-87(69)52-61)80-49-64(50-82(98-81)90(80)92)94(58-27-9-3-10-28-58)60-41-44-68-65-31-13-20-38-83(65)99-86(68)51-60/h1-55H
• InChIKey: DDMQYVKBSFDVOF-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1480.97
LogP ≤ 5	19.20
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 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 164938105) is 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)[se]c2ccccc25)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccc4c(c3)[se]c3ccccc34)c3cc(N(c4ccccc4)c4ccc6c(c4)[se]c4ccccc46)cc(c32)O5)cc1.

What is the InChIKey of 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 DDMQYVKBSFDVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H55B2N5OSe3/c1-5-23-56(24-6-1)93(57-25-7-2-8-26-57)63-47-78-89-79(48-63)97(62-43-46-70-67-33-15-22-40-85(67)101-88(70)53-62)77-55-81-74(54-73(77)91(89)71-34-16-18-36-75(71)95(78)59-29-11-4-12-30-59)92-72-35-17-19-37-76(72)96(61-42-45-69-66-32-14-21-39-84(66)100-87(69)52-61)80-49-64(50-82(98-81)90(80)92)94(58-27-9-3-10-28-58)60-41-44-68-65-31-13-20-38-83(65)99-86(68)51-60/h1-55H.

What are the key properties of 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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?

15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 1480.97 g/mol, XLogP of 19.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,12,22-tri(dibenzoselenophen-3-yl)-15-N,25-N,25-N,28-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 164938105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).