2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C57H53F2N5O3+2 — CID 123681827

About 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 123681827) has the molecular formula C57H53F2N5O3+2 and a molecular weight of 894.08 g/mol. Its IUPAC name is 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
• PubChem CID: 123681827
• Molecular Formula: C57H53F2N5O3+2
• Molecular Weight: 894.08 g/mol
• Exact Mass: 893.41
• IUPAC Name: 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
• SMILES: CCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)C1C[n+]2cc(CCCc3ccc(-c4c(C=CC5=CC(=C(C#N)C#N)C=C(C)O5)cc5c6c4CCCN6CCC5)cc3)ccc2C(=O)O1
• InChI: InChI=1S/C57H53F2N5O3/c1-4-51-57(5-2,47-30-44(58)31-48(59)54(47)49-15-6-7-26-64(49)51)52-35-63-34-38(18-23-50(63)56(65)67-52)12-8-11-37-16-19-39(20-17-37)53-40(28-41-13-9-24-62-25-10-14-46(53)55(41)62)21-22-45-29-42(27-36(3)66-45)43(32-60)33-61/h6-7,15-23,26-31,34,51-52H,4-5,8-14,24-25,35H2,1-3H3/q+2
• InChIKey: BGUQDOPYXCNRGJ-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 94.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.08
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 123681827) is 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)C1C[n+]2cc(CCCc3ccc(-c4c(C=CC5=CC(=C(C#N)C#N)C=C(C)O5)cc5c6c4CCCN6CCC5)cc3)ccc2C(=O)O1.

What is the InChIKey of 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?

The InChIKey is BGUQDOPYXCNRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53F2N5O3/c1-4-51-57(5-2,47-30-44(58)31-48(59)54(47)49-15-6-7-26-64(49)51)52-35-63-34-38(18-23-50(63)56(65)67-52)12-8-11-37-16-19-39(20-17-37)53-40(28-41-13-9-24-62-25-10-14-46(53)55(41)62)21-22-45-29-42(27-36(3)66-45)43(32-60)33-61/h6-7,15-23,26-31,34,51-52H,4-5,8-14,24-25,35H2,1-3H3/q+2.

What are the key properties of 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?

2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 894.08 g/mol, XLogP of 10.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 123681827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).