6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium

C33H30F2N4+2 — CID 91522217

IUPAC6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium
SMILESCCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)C1Cn2nc(-c3ccccc3)cc2-c2cccc[n+]21
InChIInChI=1S/C33H30F2N4/c1-3-30-33(4-2,24-18-23(34)19-25(35)32(24)28-15-9-11-17-38(28)30)31-21-39-29(27-14-8-10-16-37(27)31)20-26(36-39)22-12-6-5-7-13-22/h5-20,30-31H,3-4,21H2,1-2H3/q+2
InChIKeyCQOUWQABZSONRO-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.60
Rot. Bonds4

About 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium

6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium (PubChem CID 91522217) has the molecular formula C33H30F2N4+2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium
PubChem CID91522217
Molecular FormulaC33H30F2N4+2
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium
SMILESCCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)C1Cn2nc(-c3ccccc3)cc2-c2cccc[n+]21
InChIInChI=1S/C33H30F2N4/c1-3-30-33(4-2,24-18-23(34)19-25(35)32(24)28-15-9-11-17-38(28)30)31-21-39-29(27-14-8-10-16-37(27)31)20-26(36-39)22-12-6-5-7-13-22/h5-20,30-31H,3-4,21H2,1-2H3/q+2
InChIKeyCQOUWQABZSONRO-UHFFFAOYSA-N
XLogP6.60
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium with MolForge

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Related Compounds

2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
6-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9944397
2-(4-Fluorophenyl)-5-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836050
2-(4-Fluorophenyl)-4-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9879492
4-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9879605
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11547261
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-2-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11561826
2-methyl-4-pyrazolo[1,5-a]pyridin-6-yl-3,4-dihydro-1H-isoquinoline
CID 11594137
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11597965
4-[6-[4-(1-Piperazinyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 44223297
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
4-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
CID 137637650

Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium?
The IUPAC name of 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium (CID 91522217) is 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium is CCC1[n+]2ccccc2-c2c(F)cc(F)cc2C1(CC)C1Cn2nc(-c3ccccc3)cc2-c2cccc[n+]21.
What is the InChIKey of 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium?
The InChIKey is CQOUWQABZSONRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4/c1-3-30-33(4-2,24-18-23(34)19-25(35)32(24)28-15-9-11-17-38(28)30)31-21-39-29(27-14-8-10-16-37(27)31)20-26(36-39)22-12-6-5-7-13-22/h5-20,30-31H,3-4,21H2,1-2H3/q+2.
What are the key properties of 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium?
6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium has a molecular weight of 520.63 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 91522217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).