18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine

C73H49BN4OS2 — CID 164832930

About 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine

18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (PubChem CID 164832930) has the molecular formula C73H49BN4OS2 and a molecular weight of 1073.17 g/mol. Its IUPAC name is 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
• PubChem CID: 164832930
• Molecular Formula: C73H49BN4OS2
• Molecular Weight: 1073.17 g/mol
• Exact Mass: 1072.34
• IUPAC Name: 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
• SMILES: C1=C2C(=CC3Sc4cc(N(c5ccccc5)c5ccccc5)cc5c4B(c4ccccc4O5)C13)N(c1cccc3c1sc1ccccc13)c1cc(N(c3ccccc3)c3ccccc3)cc3c1C2c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C73H49BN4OS2/c1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-63-71-64(42-52)78(61-38-22-35-55-54-33-17-21-40-67(54)81-73(55)61)62-46-68-59(45-57(62)70(71)56-34-16-19-37-60(56)77(63)51-31-14-5-15-32-51)74-58-36-18-20-39-65(58)79-66-43-53(44-69(80-68)72(66)74)76(49-27-10-3-11-28-49)50-29-12-4-13-30-50/h1-46,59,68,70H
• InChIKey: ZGSRIAUXLBBDIF-UHFFFAOYSA-N
• XLogP: 19.14
• 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	1073.17
LogP ≤ 5	19.14
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-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The IUPAC name of 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (CID 164832930) is 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

What is the SMILES notation for 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The canonical SMILES for 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is C1=C2C(=CC3Sc4cc(N(c5ccccc5)c5ccccc5)cc5c4B(c4ccccc4O5)C13)N(c1cccc3c1sc1ccccc13)c1cc(N(c3ccccc3)c3ccccc3)cc3c1C2c1ccccc1N3c1ccccc1.

What is the InChIKey of 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The InChIKey is ZGSRIAUXLBBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H49BN4OS2/c1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-63-71-64(42-52)78(61-38-22-35-55-54-33-17-21-40-67(54)81-73(55)61)62-46-68-59(45-57(62)70(71)56-34-16-19-37-60(56)77(63)51-31-14-5-15-32-51)74-58-36-18-20-39-65(58)79-66-43-53(44-69(80-68)72(66)74)76(49-27-10-3-11-28-49)50-29-12-4-13-30-50/h1-46,59,68,70H.

What are the key properties of 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine has a molecular weight of 1073.17 g/mol, XLogP of 19.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzothiophen-4-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-3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is sourced from PubChem (CID 164832930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).