7,23-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 163602701

About 7,23-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

7,23-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 163602701) has the molecular formula C43H32BF3N2O and a molecular weight of 660.55 g/mol. Its IUPAC name is 7,23-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: 7,23-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: 163602701
• Molecular Formula: C43H32BF3N2O
• Molecular Weight: 660.55 g/mol
• Exact Mass: 660.26
• IUPAC Name: 7,23-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(c3ccc5cc(C)ccc5c32)c2ccc3cc(C)ccc3c2N4c2ccc(C)cc2)cc1
• InChI: InChI=1S/C43H32BF3N2O/c1-25-5-13-31(14-6-25)48-38-23-33(50-43(45,46)47)24-39-40(38)44(36-19-11-29-21-27(3)9-17-34(29)41(36)48)37-20-12-30-22-28(4)10-18-35(30)42(37)49(39)32-15-7-26(2)8-16-32/h5-24H,1-4H3
• InChIKey: GZAKSMOQJVKRRS-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 7,23-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 7,23-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 163602701) is 7,23-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 7,23-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 7,23-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(c3ccc5cc(C)ccc5c32)c2ccc3cc(C)ccc3c2N4c2ccc(C)cc2)cc1.

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

What are the key properties of 7,23-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?

7,23-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 7,23-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 163602701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).