18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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

C73H47BN4OS2 — CID 164833161

About 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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

18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 164833161) has the molecular formula C73H47BN4OS2 and a molecular weight of 1071.15 g/mol. Its IUPAC name is 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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: 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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: 164833161
• Molecular Formula: C73H47BN4OS2
• Molecular Weight: 1071.15 g/mol
• Exact Mass: 1070.33
• IUPAC Name: 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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)Sc2cc5c(cc2B4c2ccccc2O3)C2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C73H47BN4OS2/c1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-62-72-63(42-52)78(60-37-22-40-67-71(60)55-34-17-21-39-66(55)80-67)61-46-68-58(45-56(61)70(72)54-33-16-19-36-59(54)77(62)51-31-14-5-15-32-51)74-57-35-18-20-38-64(57)79-65-43-53(44-69(81-68)73(65)74)76(49-27-10-3-11-28-49)50-29-12-4-13-30-50/h1-46,70H
• InChIKey: WLHCWIQTRGSWBZ-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 22.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.15
LogP ≤ 5	18.83
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 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 164833161) is 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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)Sc2cc5c(cc2B4c2ccccc2O3)C2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 WLHCWIQTRGSWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H47BN4OS2/c1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-62-72-63(42-52)78(60-37-22-40-67-71(60)55-34-17-21-39-66(55)80-67)61-46-68-58(45-56(61)70(72)54-33-16-19-36-59(54)77(62)51-31-14-5-15-32-51)74-57-35-18-20-38-64(57)79-65-43-53(44-69(81-68)73(65)74)76(49-27-10-3-11-28-49)50-29-12-4-13-30-50/h1-46,70H.

What are the key properties of 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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?

18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 1071.15 g/mol, XLogP of 18.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12-pentakis-phenyl-28-oxa-22-thia-12,18-diaza-1-boranonacyclo[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 164833161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).