1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium

C72H67FN2+2 — CID 123506361

IUPAC1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium
SMILESCCCCCCCCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2ccc(C)c(-c3cccc[n+]3CC)c2)cc1)c1ccc(-c2cc(-c3c4ccccc4cc[n+]3C)c(C)cc2F)cc1
InChIInChI=1S/C72H67FN2/c1-7-9-10-11-12-20-40-71(5)64-26-17-15-24-57(64)62-47-67-63(46-66(62)71)58-25-16-18-27-65(58)72(67,54-35-31-50(32-36-54)53-30-29-48(3)59(44-53)69-28-19-21-41-75(69)8-2)55-37-33-52(34-38-55)61-45-60(49(4)43-68(61)73)70-56-23-14-13-22-51(56)39-42-74(70)6/h13-19,21-39,41-47H,7-12,20,40H2,1-6H3/q+2
InChIKeyWXMQLQUAGBTTEG-UHFFFAOYSA-N
MW979.34 g/mol
LogP17.80
Rot. Bonds14

About 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium

1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium (PubChem CID 123506361) has the molecular formula C72H67FN2+2 and a molecular weight of 979.34 g/mol. Its IUPAC name is 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium
PubChem CID123506361
Molecular FormulaC72H67FN2+2
Molecular Weight979.34 g/mol
Exact Mass978.53
IUPAC Name1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium
SMILESCCCCCCCCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2ccc(C)c(-c3cccc[n+]3CC)c2)cc1)c1ccc(-c2cc(-c3c4ccccc4cc[n+]3C)c(C)cc2F)cc1
InChIInChI=1S/C72H67FN2/c1-7-9-10-11-12-20-40-71(5)64-26-17-15-24-57(64)62-47-67-63(46-66(62)71)58-25-16-18-27-65(58)72(67,54-35-31-50(32-36-54)53-30-29-48(3)59(44-53)69-28-19-21-41-75(69)8-2)55-37-33-52(34-38-55)61-45-60(49(4)43-68(61)73)70-56-23-14-13-22-51(56)39-42-74(70)6/h13-19,21-39,41-47H,7-12,20,40H2,1-6H3/q+2
InChIKeyWXMQLQUAGBTTEG-UHFFFAOYSA-N
XLogP17.80
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.34
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium with MolForge

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Related Compounds

JH-VIII-49
CID 133081964
1-[7-(4-amino-1-quinoliniumylmethyl)-9H-2-fluorenylmethyl]-4-quinoliniumamine
CID 10723455
(3S,8S,9S,10R,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145954767
(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145958492
(3R,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145959610
(3R,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 155326419
1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]-9H-fluoren-3-yl]methyl]quinolin-1-ium-4-amine
CID 10412793
23,34-Diaza-1,15-diazoniadecacyclo[33.6.2.215,22.225,28.229,32.13,7.19,13.06,10.016,21.036,41]henpentaconta-1(42),3(51),4,6,9,11,13(50),15(49),16,18,20,22(48),25,27,29,31,35(43),36,38,40,44,46-docosaene
CID 10581513
2-Methyl-1-[[2-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630599
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
N'-[1-[(7-methyl-9H-fluoren-2-yl)methyl]quinolin-1-ium-4-yl]-N-(1-methylquinolin-1-ium-4-yl)decane-1,10-diamine
CID 44356897
Isoquinolinium, 1,1a(2)-[1,4-phenylenebis(methylene)]bis[2-methyl-8-(1-methylethyl)-, iodide (1:2)
CID 57390845

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium?
The IUPAC name of 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium (CID 123506361) is 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium is CCCCCCCCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2ccc(C)c(-c3cccc[n+]3CC)c2)cc1)c1ccc(-c2cc(-c3c4ccccc4cc[n+]3C)c(C)cc2F)cc1.
What is the InChIKey of 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium?
The InChIKey is WXMQLQUAGBTTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H67FN2/c1-7-9-10-11-12-20-40-71(5)64-26-17-15-24-57(64)62-47-67-63(46-66(62)71)58-25-16-18-27-65(58)72(67,54-35-31-50(32-36-54)53-30-29-48(3)59(44-53)69-28-19-21-41-75(69)8-2)55-37-33-52(34-38-55)61-45-60(49(4)43-68(61)73)70-56-23-14-13-22-51(56)39-42-74(70)6/h13-19,21-39,41-47H,7-12,20,40H2,1-6H3/q+2.
What are the key properties of 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium?
1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium has a molecular weight of 979.34 g/mol, XLogP of 17.80, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[6-[4-[3-(1-ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 123506361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).