4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

C90H87F2N4O2+3 — CID 123357790

IUPAC4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCCC(C)(c1ccc(-c2cc(C)ccc2C)cc1-c1ccccn1)C(C)CCCc1ccc(-c2ccc(C3(c4ccc(-c5cc[n+]6c(c5)C(=O)OCC6C5c6cc(F)cc(F)c6-c6cccc[n+]6C5(CC)CC)cc4)C4=C(CCC=C4)C4=CC=CCC43)cc2)cc1-c1cccc[n+]1C
InChIInChI=1S/C90H87F2N4O2/c1-9-88(7,76-45-40-66(72-51-58(4)32-33-59(72)5)53-74(76)80-29-16-19-47-93-80)60(6)23-22-24-63-34-35-64(52-73(63)81-30-17-20-48-94(81)8)61-36-41-67(42-37-61)90(77-27-14-12-25-70(77)71-26-13-15-28-78(71)90)68-43-38-62(39-44-68)65-46-50-95-83(54-65)87(97)98-57-84(95)86-75-55-69(91)56-79(92)85(75)82-31-18-21-49-96(82)89(86,10-2)11-3/h12,14-21,25,28-56,60,77,84,86H,9-11,13,22-24,26-27,57H2,1-8H3/q+3
InChIKeyYIVOROQXDUHOCN-UHFFFAOYSA-N
MW1294.71 g/mol
LogP20.18
Rot. Bonds17

About 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 123357790) has the molecular formula C90H87F2N4O2+3 and a molecular weight of 1294.71 g/mol. Its IUPAC name is 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

Compound Name4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
PubChem CID123357790
Molecular FormulaC90H87F2N4O2+3
Molecular Weight1294.71 g/mol
Exact Mass1293.68
IUPAC Name4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCCC(C)(c1ccc(-c2cc(C)ccc2C)cc1-c1ccccn1)C(C)CCCc1ccc(-c2ccc(C3(c4ccc(-c5cc[n+]6c(c5)C(=O)OCC6C5c6cc(F)cc(F)c6-c6cccc[n+]6C5(CC)CC)cc4)C4=C(CCC=C4)C4=CC=CCC43)cc2)cc1-c1cccc[n+]1C
InChIInChI=1S/C90H87F2N4O2/c1-9-88(7,76-45-40-66(72-51-58(4)32-33-59(72)5)53-74(76)80-29-16-19-47-93-80)60(6)23-22-24-63-34-35-64(52-73(63)81-30-17-20-48-94(81)8)61-36-41-67(42-37-61)90(77-27-14-12-25-70(77)71-26-13-15-28-78(71)90)68-43-38-62(39-44-68)65-46-50-95-83(54-65)87(97)98-57-84(95)86-75-55-69(91)56-79(92)85(75)82-31-18-21-49-96(82)89(86,10-2)11-3/h12,14-21,25,28-56,60,77,84,86H,9-11,13,22-24,26-27,57H2,1-8H3/q+3
InChIKeyYIVOROQXDUHOCN-UHFFFAOYSA-N
XLogP20.18
TPSA50.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.71
LogP ≤ 520.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one with MolForge

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Related Compounds

4-[6,7,7-Triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 90912905
3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 91027769
Methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate
CID 91108689
3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
CID 91164975
4-[3,5-Difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 91496095
2-[2-[2-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile
CID 123138447
2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
CID 123175629
10'-butan-2-yl-10'-ethyl-3',5'-difluoro-14'-[[1-(2-methylhexyl)cyclohexyl]methyl]spiro[3H-pyrido[2,1-c][1,4]oxazin-5-ium-4,9'-4-aza-11-azoniatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene]-1-one
CID 123182129
methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate
CID 123375290
4-[(6,7-Diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123404457
3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123405362
2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
CID 123408344

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The IUPAC name of 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 123357790) is 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.
What is the SMILES notation for 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The canonical SMILES for 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is CCC(C)(c1ccc(-c2cc(C)ccc2C)cc1-c1ccccn1)C(C)CCCc1ccc(-c2ccc(C3(c4ccc(-c5cc[n+]6c(c5)C(=O)OCC6C5c6cc(F)cc(F)c6-c6cccc[n+]6C5(CC)CC)cc4)C4=C(CCC=C4)C4=CC=CCC43)cc2)cc1-c1cccc[n+]1C.
What is the InChIKey of 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The InChIKey is YIVOROQXDUHOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H87F2N4O2/c1-9-88(7,76-45-40-66(72-51-58(4)32-33-59(72)5)53-74(76)80-29-16-19-47-93-80)60(6)23-22-24-63-34-35-64(52-73(63)81-30-17-20-48-94(81)8)61-36-41-67(42-37-61)90(77-27-14-12-25-70(77)71-26-13-15-28-78(71)90)68-43-38-62(39-44-68)65-46-50-95-83(54-65)87(97)98-57-84(95)86-75-55-69(91)56-79(92)85(75)82-31-18-21-49-96(82)89(86,10-2)11-3/h12,14-21,25,28-56,60,77,84,86H,9-11,13,22-24,26-27,57H2,1-8H3/q+3.
What are the key properties of 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 1294.71 g/mol, XLogP of 20.18, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 123357790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).