22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene

C53H44BF3N2 — CID 174013438

About 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene

22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene (PubChem CID 174013438) has the molecular formula C53H44BF3N2 and a molecular weight of 776.76 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene
• PubChem CID: 174013438
• Molecular Formula: C53H44BF3N2
• Molecular Weight: 776.76 g/mol
• Exact Mass: 776.35
• IUPAC Name: 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5ccccc5cc4N(c4ccc5ccccc5c4)c4cc(-c5cccc(C(F)(F)F)c5)cc2c43)cc1
• InChI: InChI=1S/C53H44BF3N2/c1-51(2,3)39-19-23-42(24-20-39)58-46-25-21-40(52(4,5)6)32-45(46)54-44-28-36-14-9-10-15-37(36)29-47(44)59(43-22-18-33-12-7-8-13-35(33)27-43)49-31-38(30-48(58)50(49)54)34-16-11-17-41(26-34)53(55,56)57/h7-32H,1-6H3
• InChIKey: LAGDNRXPUCZZSR-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.76
LogP ≤ 5	13.36
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 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

The IUPAC name of 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene (CID 174013438) is 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene.

What is the SMILES notation for 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

The canonical SMILES for 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5ccccc5cc4N(c4ccc5ccccc5c4)c4cc(-c5cccc(C(F)(F)F)c5)cc2c43)cc1.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

The InChIKey is LAGDNRXPUCZZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44BF3N2/c1-51(2,3)39-19-23-42(24-20-39)58-46-25-21-40(52(4,5)6)32-45(46)54-44-28-36-14-9-10-15-37(36)29-47(44)59(43-22-18-33-12-7-8-13-35(33)27-43)49-31-38(30-48(58)50(49)54)34-16-11-17-41(26-34)53(55,56)57/h7-32H,1-6H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene has a molecular weight of 776.76 g/mol, XLogP of 13.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 174013438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).