6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C54H53F3N2OSe — CID 169025626

About 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 169025626) has the molecular formula C54H53F3N2OSe and a molecular weight of 881.98 g/mol. Its IUPAC name is 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 169025626
• Molecular Formula: C54H53F3N2OSe
• Molecular Weight: 881.98 g/mol
• Exact Mass: 882.33
• IUPAC Name: 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: Cc1cc(Oc2cc(-c3cc(C)ccn3)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)cc(-c2nccc3c2[Se]c2cc(CC(C)(C)C(F)(F)F)cc4cccc-3c24)c1
• InChI: InChI=1S/C54H53F3N2OSe/c1-30(2)37-27-45(31(3)4)49(46(28-37)32(5)6)39-23-38(47-20-33(7)14-16-58-47)24-42(25-39)60-41-19-34(8)18-40(26-41)51-52-44(15-17-59-51)43-13-11-12-36-21-35(22-48(61-52)50(36)43)29-53(9,10)54(55,56)57/h11-28,30-32H,29H2,1-10H3
• InChIKey: WHEPORMWXNHKTI-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.98
LogP ≤ 5	14.18
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 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The IUPAC name of 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 169025626) is 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

What is the SMILES notation for 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The canonical SMILES for 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is Cc1cc(Oc2cc(-c3cc(C)ccn3)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)cc(-c2nccc3c2[Se]c2cc(CC(C)(C)C(F)(F)F)cc4cccc-3c24)c1.

What is the InChIKey of 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The InChIKey is WHEPORMWXNHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53F3N2OSe/c1-30(2)37-27-45(31(3)4)49(46(28-37)32(5)6)39-23-38(47-20-33(7)14-16-58-47)24-42(25-39)60-41-19-34(8)18-40(26-41)51-52-44(15-17-59-51)43-13-11-12-36-21-35(22-48(61-52)50(36)43)29-53(9,10)54(55,56)57/h11-28,30-32H,29H2,1-10H3.

What are the key properties of 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 881.98 g/mol, XLogP of 14.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-5-[3-(4-methyl-2-pyridinyl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-selena-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 169025626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).