7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene

C55H56BF3N2S — CID 158527876

About 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene

7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene (PubChem CID 158527876) has the molecular formula C55H56BF3N2S and a molecular weight of 844.94 g/mol. Its IUPAC name is 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene.

Molecular Properties

• Compound Name: 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene
• PubChem CID: 158527876
• Molecular Formula: C55H56BF3N2S
• Molecular Weight: 844.94 g/mol
• Exact Mass: 844.42
• IUPAC Name: 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene
• SMILES: CC(C)(C)c1cccc(N2c3cc(SC(F)(F)F)cc4c3B(c3ccc5cc(C(C)(C)C)ccc5c32)c2ccc3cc(C(C)(C)C)ccc3c2N4c2cccc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C55H56BF3N2S/c1-51(2,3)35-15-13-17-39(29-35)60-46-31-41(62-55(57,58)59)32-47-48(46)56(44-25-19-33-27-37(53(7,8)9)21-23-42(33)49(44)60)45-26-20-34-28-38(54(10,11)12)22-24-43(34)50(45)61(47)40-18-14-16-36(30-40)52(4,5)6/h13-32H,1-12H3
• InChIKey: HMZUMKIGWDCHLI-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.94
LogP ≤ 5	14.88
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 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

The IUPAC name of 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene (CID 158527876) is 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene.

What is the SMILES notation for 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

The canonical SMILES for 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene is CC(C)(C)c1cccc(N2c3cc(SC(F)(F)F)cc4c3B(c3ccc5cc(C(C)(C)C)ccc5c32)c2ccc3cc(C(C)(C)C)ccc3c2N4c2cccc(C(C)(C)C)c2)c1.

What is the InChIKey of 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

The InChIKey is HMZUMKIGWDCHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56BF3N2S/c1-51(2,3)35-15-13-17-39(29-35)60-46-31-41(62-55(57,58)59)32-47-48(46)56(44-25-19-33-27-37(53(7,8)9)21-23-42(33)49(44)60)45-26-20-34-28-38(54(10,11)12)22-24-43(34)50(45)61(47)40-18-14-16-36(30-40)52(4,5)6/h13-32H,1-12H3.

What are the key properties of 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene?

7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene has a molecular weight of 844.94 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,23-ditert-butyl-12,18-bis(3-tert-butylphenyl)-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(10),6,8,13,15,17(29),19(28),20(25),21,23,26-tridecaene is sourced from PubChem (CID 158527876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).