15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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

C79H52B2N4OS2 — CID 164802495

About 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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

15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 164802495) has the molecular formula C79H52B2N4OS2 and a molecular weight of 1159.07 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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: 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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: 164802495
• Molecular Formula: C79H52B2N4OS2
• Molecular Weight: 1159.07 g/mol
• Exact Mass: 1158.38
• IUPAC Name: 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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(C5c6ccccc6Sc6ccccc65)c2O3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C79H52B2N4OS2/c1-7-27-52(28-8-1)82(53-29-9-2-10-30-53)58-47-68-76-70(49-58)86-78-64(80(76)62-41-21-23-43-66(62)84(68)56-35-15-5-16-36-56)51-65-79(75(78)74-60-39-19-25-45-71(60)87-72-46-26-20-40-61(72)74)88-73-50-59(83(54-31-11-3-12-32-54)55-33-13-4-14-34-55)48-69-77(73)81(65)63-42-22-24-44-67(63)85(69)57-37-17-6-18-38-57/h1-51,74H
• InChIKey: BMUXJMSXANRAMP-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 22.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.07
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 164802495) is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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(C5c6ccccc6Sc6ccccc65)c2O3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 BMUXJMSXANRAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H52B2N4OS2/c1-7-27-52(28-8-1)82(53-29-9-2-10-30-53)58-47-68-76-70(49-58)86-78-64(80(76)62-41-21-23-43-66(62)84(68)56-35-15-5-16-36-56)51-65-79(75(78)74-60-39-19-25-45-71(60)87-72-46-26-20-40-61(72)74)88-73-50-59(83(54-31-11-3-12-32-54)55-33-13-4-14-34-55)48-69-77(73)81(65)63-42-22-24-44-67(63)85(69)57-37-17-6-18-38-57/h1-51,74H.

What are the key properties of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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?

15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 1159.07 g/mol, XLogP of 17.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(9H-thioxanthen-9-yl)-18-oxa-22-thia-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 164802495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).