11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene

C51H45BN2S — CID 168754035

About 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene

11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene (PubChem CID 168754035) has the molecular formula C51H45BN2S and a molecular weight of 728.81 g/mol. Its IUPAC name is 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
• PubChem CID: 168754035
• Molecular Formula: C51H45BN2S
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.34
• IUPAC Name: 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1c(sc4c1CCCC4)B3c1ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc1N2c1ccccc1
• InChI: InChI=1S/C51H45BN2S/c1-50(2,3)33-30-43-47-44(31-33)54(35-19-10-7-11-20-35)48-39-22-13-15-26-45(39)55-49(48)52(47)41-28-27-32(29-42(41)53(43)34-17-8-6-9-18-34)36-23-16-24-38-37-21-12-14-25-40(37)51(4,5)46(36)38/h6-12,14,16-21,23-25,27-31H,13,15,22,26H2,1-5H3
• InChIKey: LUKKHZASAUCCPQ-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The IUPAC name of 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene (CID 168754035) is 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene.

What is the SMILES notation for 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The canonical SMILES for 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1c(sc4c1CCCC4)B3c1ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc1N2c1ccccc1.

What is the InChIKey of 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The InChIKey is LUKKHZASAUCCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45BN2S/c1-50(2,3)33-30-43-47-44(31-33)54(35-19-10-7-11-20-35)48-39-22-13-15-26-45(39)55-49(48)52(47)41-28-27-32(29-42(41)53(43)34-17-8-6-9-18-34)36-23-16-24-38-37-21-12-14-25-40(37)51(4,5)46(36)38/h6-12,14,16-21,23-25,27-31H,13,15,22,26H2,1-5H3.

What are the key properties of 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene has a molecular weight of 728.81 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene is sourced from PubChem (CID 168754035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).