12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C49H44BF3N2S — CID 158553540

About 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 158553540) has the molecular formula C49H44BF3N2S and a molecular weight of 760.78 g/mol. Its IUPAC name is 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 158553540
• Molecular Formula: C49H44BF3N2S
• Molecular Weight: 760.78 g/mol
• Exact Mass: 760.33
• IUPAC Name: 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: Cc1cc2c(c3ccccc13)N(c1cccc(C(C)(C)C)c1)c1cc(SC(F)(F)F)cc3c1B2c1cc(C)c2ccccc2c1N3c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C49H44BF3N2S/c1-29-23-40-45(38-21-11-9-19-36(29)38)54(33-17-13-15-31(25-33)47(3,4)5)42-27-35(56-49(51,52)53)28-43-44(42)50(40)41-24-30(2)37-20-10-12-22-39(37)46(41)55(43)34-18-14-16-32(26-34)48(6,7)8/h9-28H,1-8H3
• InChIKey: HPZUYYKAXLXVFS-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	12.90
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 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 158553540) is 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is Cc1cc2c(c3ccccc13)N(c1cccc(C(C)(C)C)c1)c1cc(SC(F)(F)F)cc3c1B2c1cc(C)c2ccccc2c1N3c1cccc(C(C)(C)C)c1.

What is the InChIKey of 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is HPZUYYKAXLXVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44BF3N2S/c1-29-23-40-45(38-21-11-9-19-36(29)38)54(33-17-13-15-31(25-33)47(3,4)5)42-27-35(56-49(51,52)53)28-43-44(42)50(40)41-24-30(2)37-20-10-12-22-39(37)46(41)55(43)34-18-14-16-32(26-34)48(6,7)8/h9-28H,1-8H3.

What are the key properties of 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 760.78 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3-tert-butylphenyl)-4,26-dimethyl-15-(trifluoromethylsulfanyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 158553540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).