6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile

C100H82F3N5+4 — CID 123620180

About 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile

6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile (PubChem CID 123620180) has the molecular formula C100H82F3N5+4 and a molecular weight of 1410.78 g/mol. Its IUPAC name is 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile
• PubChem CID: 123620180
• Molecular Formula: C100H82F3N5+4
• Molecular Weight: 1410.78 g/mol
• Exact Mass: 1409.65
• IUPAC Name: 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile
• SMILES: CCC1(C)c2cc(F)c(C#N)cc2-c2cccc[n+]2C1(C=Cc1cc(F)c(-c2ccc(C3(c4ccc(-c5ccc6c(c5)-c5c7ccccc7cc[n+]5C65CCC6(CC)[n+]7ccc8cccc9c8c7-c7c(ccc(F)c7C9(C)C)C65CC)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1cccc[n+]1C)CC
• InChI: InChI=1S/C100H82F3N5/c1-9-95(7)83-60-85(102)68(61-104)57-76(83)88-33-20-22-53-106(88)96(95,10-2)49-46-67-58-86(103)74(59-75(67)87-32-19-21-52-105(87)8)64-36-41-70(42-37-64)100(79-29-17-15-27-72(79)73-28-16-18-30-80(73)100)69-39-34-62(35-40-69)66-38-43-78-77(56-66)92-71-26-14-13-24-63(71)47-55-108(92)99(78)51-50-97(11-3)98(99,12-4)82-44-45-84(101)91-90(82)93-89-65(48-54-107(93)97)25-23-31-81(89)94(91,5)6/h13-49,52-60H,9-12,50-51H2,1-8H3/q+4
• InChIKey: HEZGKABLUULUKA-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 39.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.78
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile?

The IUPAC name of 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile (CID 123620180) is 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile.

What is the SMILES notation for 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile?

The canonical SMILES for 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile is CCC1(C)c2cc(F)c(C#N)cc2-c2cccc[n+]2C1(C=Cc1cc(F)c(-c2ccc(C3(c4ccc(-c5ccc6c(c5)-c5c7ccccc7cc[n+]5C65CCC6(CC)[n+]7ccc8cccc9c8c7-c7c(ccc(F)c7C9(C)C)C65CC)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1cccc[n+]1C)CC.

What is the InChIKey of 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile?

The InChIKey is HEZGKABLUULUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H82F3N5/c1-9-95(7)83-60-85(102)68(61-104)57-76(83)88-33-20-22-53-106(88)96(95,10-2)49-46-67-58-86(103)74(59-75(67)87-32-19-21-52-105(87)8)64-36-41-70(42-37-64)100(79-29-17-15-27-72(79)73-28-16-18-30-80(73)100)69-39-34-62(35-40-69)66-38-43-78-77(56-66)92-71-26-14-13-24-63(71)47-55-108(92)99(78)51-50-97(11-3)98(99,12-4)82-44-45-84(101)91-90(82)93-89-65(48-54-107(93)97)25-23-31-81(89)94(91,5)6/h13-49,52-60H,9-12,50-51H2,1-8H3/q+4.

What are the key properties of 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile?

6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile has a molecular weight of 1410.78 g/mol, XLogP of 21.79, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[4-[9-[4-(6,10-diethyl-2-fluoro-22,22-dimethylspiro[11-azoniahexacyclo[16.3.1.05,21.06,10.011,20.014,19]docosa-1,3,5(21),11(20),12,14(19),15,17-octaene-7,8'-isoindolo[1,2-a]isoquinolin-7-ium]-11'-yl)phenyl]fluoren-9-yl]phenyl]-5-fluoro-2-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]-6,7-diethyl-9-fluoro-7-methylbenzo[a]quinolizin-5-ium-10-carbonitrile is sourced from PubChem (CID 123620180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).