20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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

C78H50B2N4SSe2 — CID 164802491

About 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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

20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 164802491) has the molecular formula C78H50B2N4SSe2 and a molecular weight of 1254.90 g/mol. Its IUPAC name is 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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: 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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: 164802491
• Molecular Formula: C78H50B2N4SSe2
• Molecular Weight: 1254.90 g/mol
• Exact Mass: 1256.23
• IUPAC Name: 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(c(-c5cccc6sc7ccccc7c56)c2[Se]3)[Se]c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C78H50B2N4SSe2/c1-7-26-51(27-8-1)81(52-28-9-2-10-29-52)57-46-67-75-71(48-57)86-77-63(79(75)61-40-20-22-42-65(61)83(67)55-34-15-5-16-35-55)50-64-78(74(77)60-39-25-45-70-73(60)59-38-19-24-44-69(59)85-70)87-72-49-58(82(53-30-11-3-12-31-53)54-32-13-4-14-33-54)47-68-76(72)80(64)62-41-21-23-43-66(62)84(68)56-36-17-6-18-37-56/h1-50H
• InChIKey: HOODXPBEPXXBNC-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1254.90
LogP ≤ 5	13.20
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 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 164802491) is 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(c(-c5cccc6sc7ccccc7c56)c2[Se]3)[Se]c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 HOODXPBEPXXBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50B2N4SSe2/c1-7-26-51(27-8-1)81(52-28-9-2-10-29-52)57-46-67-75-71(48-57)86-77-63(79(75)61-40-20-22-42-65(61)83(67)55-34-15-5-16-35-55)50-64-78(74(77)60-39-25-45-70-73(60)59-38-19-24-44-69(59)85-70)87-72-49-58(82(53-30-11-3-12-31-53)54-32-13-4-14-33-54)47-68-76(72)80(64)62-41-21-23-43-66(62)84(68)56-36-17-6-18-37-56/h1-50H.

What are the key properties of 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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?

20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 1254.90 g/mol, XLogP of 13.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-diselena-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 164802491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).