8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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

C43H32BF3N2O — CID 163960874

About 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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

8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 163960874) has the molecular formula C43H32BF3N2O and a molecular weight of 660.55 g/mol. Its IUPAC name is 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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: 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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: 163960874
• Molecular Formula: C43H32BF3N2O
• Molecular Weight: 660.55 g/mol
• Exact Mass: 660.26
• IUPAC Name: 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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: Cc1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3ccc5ccc(C)cc5c32)c2ccc3ccc(C)cc3c2N4c2ccc(C)cc2)cc1
• InChI: InChI=1S/C43H32BF3N2O/c1-25-7-15-31(16-8-25)48-38-23-33(50-43(45,46)47)24-39-40(38)44(36-19-13-29-11-5-27(3)21-34(29)41(36)48)37-20-14-30-12-6-28(4)22-35(30)42(37)49(39)32-17-9-26(2)10-18-32/h5-24H,1-4H3
• InChIKey: SHHMRYVSQMHERP-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.55
LogP ≤ 5	10.21
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 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 163960874) is 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 Cc1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3ccc5ccc(C)cc5c32)c2ccc3ccc(C)cc3c2N4c2ccc(C)cc2)cc1.

What is the InChIKey of 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 SHHMRYVSQMHERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32BF3N2O/c1-25-7-15-31(16-8-25)48-38-23-33(50-43(45,46)47)24-39-40(38)44(36-19-13-29-11-5-27(3)21-34(29)41(36)48)37-20-14-30-12-6-28(4)22-35(30)42(37)49(39)32-17-9-26(2)10-18-32/h5-24H,1-4H3.

What are the key properties of 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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?

8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 660.55 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,22-dimethyl-12,18-bis(4-methylphenyl)-15-(trifluoromethoxy)-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 163960874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).