6,24-ditert-butyl-12,18-bis(2-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 160762190

About 6,24-ditert-butyl-12,18-bis(2-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

6,24-ditert-butyl-12,18-bis(2-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 160762190) has the molecular formula C55H56BF3N2S and a molecular weight of 844.94 g/mol. Its IUPAC name is 6,24-ditert-butyl-12,18-bis(2-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: 6,24-ditert-butyl-12,18-bis(2-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: 160762190
• Molecular Formula: C55H56BF3N2S
• Molecular Weight: 844.94 g/mol
• Exact Mass: 844.42
• IUPAC Name: 6,24-ditert-butyl-12,18-bis(2-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)c1ccccc1N1c2cc(SC(F)(F)F)cc3c2B(c2ccc4c(C(C)(C)C)cccc4c21)c1ccc2c(C(C)(C)C)cccc2c1N3c1ccccc1C(C)(C)C
• InChI: InChI=1S/C55H56BF3N2S/c1-51(2,3)38-23-17-19-36-34(38)27-29-42-49(36)60(44-25-15-13-21-40(44)53(7,8)9)46-31-33(62-55(57,58)59)32-47-48(46)56(42)43-30-28-35-37(20-18-24-39(35)52(4,5)6)50(43)61(47)45-26-16-14-22-41(45)54(10,11)12/h13-32H,1-12H3
• InChIKey: RYFCAJXVHNAWBW-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 6,24-ditert-butyl-12,18-bis(2-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 6,24-ditert-butyl-12,18-bis(2-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 160762190) is 6,24-ditert-butyl-12,18-bis(2-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 6,24-ditert-butyl-12,18-bis(2-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 6,24-ditert-butyl-12,18-bis(2-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)c1ccccc1N1c2cc(SC(F)(F)F)cc3c2B(c2ccc4c(C(C)(C)C)cccc4c21)c1ccc2c(C(C)(C)C)cccc2c1N3c1ccccc1C(C)(C)C.

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

What are the key properties of 6,24-ditert-butyl-12,18-bis(2-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?

6,24-ditert-butyl-12,18-bis(2-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 6,24-ditert-butyl-12,18-bis(2-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 160762190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).