5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene

C43H29BF6N2 — CID 162607480

About 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene

5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene (PubChem CID 162607480) has the molecular formula C43H29BF6N2 and a molecular weight of 698.52 g/mol. Its IUPAC name is 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
• PubChem CID: 162607480
• Molecular Formula: C43H29BF6N2
• Molecular Weight: 698.52 g/mol
• Exact Mass: 698.23
• IUPAC Name: 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
• SMILES: Cc1cc(C)c(B2c3cc(C(F)(F)F)ccc3N3c4cc5ccccc5cc4N(c4ccc(C(F)(F)F)cc4)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C43H29BF6N2/c1-24-18-25(2)39(26(3)19-24)44-34-23-31(43(48,49)50)14-17-35(34)52-37-21-28-9-5-4-8-27(28)20-36(37)51(32-15-12-30(13-16-32)42(45,46)47)38-22-29-10-6-7-11-33(29)40(44)41(38)52/h4-23H,1-3H3
• InChIKey: SAEOZVXWPXHYQC-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.52
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

The IUPAC name of 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene (CID 162607480) is 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene.

What is the SMILES notation for 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

The canonical SMILES for 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene is Cc1cc(C)c(B2c3cc(C(F)(F)F)ccc3N3c4cc5ccccc5cc4N(c4ccc(C(F)(F)F)cc4)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

The InChIKey is SAEOZVXWPXHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BF6N2/c1-24-18-25(2)39(26(3)19-24)44-34-23-31(43(48,49)50)14-17-35(34)52-37-21-28-9-5-4-8-27(28)20-36(37)51(32-15-12-30(13-16-32)42(45,46)47)38-22-29-10-6-7-11-33(29)40(44)41(38)52/h4-23H,1-3H3.

What are the key properties of 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene has a molecular weight of 698.52 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 162607480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).