15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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

C64H45B2N3S2 — CID 164959764

About 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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 (PubChem CID 164959764) has the molecular formula C64H45B2N3S2 and a molecular weight of 941.84 g/mol. Its IUPAC name is 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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.

Molecular Properties

• Compound Name: 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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
• PubChem CID: 164959764
• Molecular Formula: C64H45B2N3S2
• Molecular Weight: 941.84 g/mol
• Exact Mass: 941.32
• IUPAC Name: 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccccc1-c1cccc2c1sc1ccccc12)c1cccc2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C64H45B2N3S2/c1-64(2,3)40-36-57-62-60(37-40)70-59-39-56-49(38-50(59)66(62)48-29-13-16-32-53(48)68(57)42-22-8-5-9-23-42)65-47-28-12-15-31-52(47)67(41-20-6-4-7-21-41)54-33-19-34-55(61(54)65)69(56)51-30-14-10-24-43(51)45-26-18-27-46-44-25-11-17-35-58(44)71-63(45)46/h4-39H,1-3H3
• InChIKey: OXVGBBUVYHUYNR-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.84
LogP ≤ 5	13.87
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 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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?

The IUPAC name of 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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 (CID 164959764) is 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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.

What is the SMILES notation for 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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?

The canonical SMILES for 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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 is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccccc1-c1cccc2c1sc1ccccc12)c1cccc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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?

The InChIKey is OXVGBBUVYHUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45B2N3S2/c1-64(2,3)40-36-57-62-60(37-40)70-59-39-56-49(38-50(59)66(62)48-29-13-16-32-53(48)68(57)42-22-8-5-9-23-42)65-47-28-12-15-31-52(47)67(41-20-6-4-7-21-41)54-33-19-34-55(61(54)65)69(56)51-30-14-10-24-43(51)45-26-18-27-46-44-25-11-17-35-58(44)71-63(45)46/h4-39H,1-3H3.

What are the key properties of 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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 has a molecular weight of 941.84 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-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 is sourced from PubChem (CID 164959764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).