21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene

C48H36F3NO — CID 118136336

About 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene

21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene (PubChem CID 118136336) has the molecular formula C48H36F3NO and a molecular weight of 699.82 g/mol. Its IUPAC name is 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene
• PubChem CID: 118136336
• Molecular Formula: C48H36F3NO
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.27
• IUPAC Name: 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(ccc5c6c(cc2c54)oc2ccc(C(C)C)cc26)cc2c4cc(C)ccc4n(-c4cccc(C(F)(F)F)c4)c23)c(C)c1
• InChI: InChI=1S/C48H36F3NO/c1-24(2)29-12-15-41-38(19-29)45-33-13-11-30-20-37-34-18-25(3)10-14-40(34)52(32-9-7-8-31(21-32)48(49,50)51)47(37)39-22-35(43-27(5)16-26(4)17-28(43)6)36(23-42(45)53-41)46(33)44(30)39/h7-24H,1-6H3
• InChIKey: YFSNPVRRSXDBRP-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene?

The IUPAC name of 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene (CID 118136336) is 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene.

What is the SMILES notation for 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene?

The canonical SMILES for 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene is Cc1cc(C)c(-c2cc3c4c(ccc5c6c(cc2c54)oc2ccc(C(C)C)cc26)cc2c4cc(C)ccc4n(-c4cccc(C(F)(F)F)c4)c23)c(C)c1.

What is the InChIKey of 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene?

The InChIKey is YFSNPVRRSXDBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F3NO/c1-24(2)29-12-15-41-38(19-29)45-33-13-11-30-20-37-34-18-25(3)10-14-40(34)52(32-9-7-8-31(21-32)48(49,50)51)47(37)39-22-35(43-27(5)16-26(4)17-28(43)6)36(23-42(45)53-41)46(33)44(30)39/h7-24H,1-6H3.

What are the key properties of 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene?

21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene has a molecular weight of 699.82 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-methyl-5-propan-2-yl-17-[3-(trifluoromethyl)phenyl]-13-(2,4,6-trimethylphenyl)-9-oxa-17-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1,3(8),4,6,10,12,14,16(24),18(23),19,21,25,27,29-tetradecaene is sourced from PubChem (CID 118136336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).