7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C44H54F2N2O2 — CID 15476049

About 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 15476049) has the molecular formula C44H54F2N2O2 and a molecular weight of 680.92 g/mol. Its IUPAC name is 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

• Compound Name: 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• PubChem CID: 15476049
• Molecular Formula: C44H54F2N2O2
• Molecular Weight: 680.92 g/mol
• Exact Mass: 680.42
• IUPAC Name: 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
• SMILES: COc1c(/C=C/c2cc(F)c(/C=C/c3cc4c5c(c3OC)C(C)(C)CCN5CCC4(C)C)cc2F)cc2c3c1C(C)(C)CCN3CCC2(C)C
• InChI: InChI=1S/C44H54F2N2O2/c1-41(2)15-19-47-21-17-43(5,6)35-37(47)31(41)23-29(39(35)49-9)13-11-27-25-34(46)28(26-33(27)45)12-14-30-24-32-38-36(40(30)50-10)44(7,8)18-22-48(38)20-16-42(32,3)4/h11-14,23-26H,15-22H2,1-10H3/b13-11+,14-12+
• InChIKey: FRCPIYXFERCTFH-PHEQNACWSA-N
• XLogP: 10.66
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.92
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The IUPAC name of 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 15476049) is 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

What is the SMILES notation for 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The canonical SMILES for 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is COc1c(/C=C/c2cc(F)c(/C=C/c3cc4c5c(c3OC)C(C)(C)CCN5CCC4(C)C)cc2F)cc2c3c1C(C)(C)CCN3CCC2(C)C.

What is the InChIKey of 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

The InChIKey is FRCPIYXFERCTFH-PHEQNACWSA-N. The full InChI is InChI=1S/C44H54F2N2O2/c1-41(2)15-19-47-21-17-43(5,6)35-37(47)31(41)23-29(39(35)49-9)13-11-27-25-34(46)28(26-33(27)45)12-14-30-24-32-38-36(40(30)50-10)44(7,8)18-22-48(38)20-16-42(32,3)4/h11-14,23-26H,15-22H2,1-10H3/b13-11+,14-12+.

What are the key properties of 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?

7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 680.92 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-2-[2,5-difluoro-4-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]ethenyl]-6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 15476049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).