5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium

C112H101F7N4O4+4 — CID 158522236

IUPAC5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1cc(CC(C)(C)C(F)(F)F)c2ccccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(C3CCCC3)cccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC(C)C)cccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC3CCCC3)cccc2[n+]1C
InChIInChI=1S/C29H27FNO.C28H24F4NO.C28H25FNO.C27H25FNO/c1-18-10-12-24-23-13-11-21(30)17-27(23)32-29(24)28(18)26-15-14-22-20(16-19-6-3-4-7-19)8-5-9-25(22)31(26)2;1-16-9-11-21-20-12-10-18(29)14-24(20)34-26(21)25(16)23-13-17(15-27(2,3)28(30,31)32)19-7-5-6-8-22(19)33(23)4;1-17-10-12-23-22-13-11-19(29)16-26(22)31-28(23)27(17)25-15-14-21-20(18-6-3-4-7-18)8-5-9-24(21)30(25)2;1-16(2)14-18-6-5-7-23-20(18)12-13-24(29(23)4)26-17(3)8-10-22-21-11-9-19(28)15-25(21)30-27(22)26/h5,8-15,17,19H,3-4,6-7,16H2,1-2H3;5-14H,15H2,1-4H3;5,8-16,18H,3-4,6-7H2,1-2H3;5-13,15-16H,14H2,1-4H3/q4*+1
InChIKeyMFURYRDJQTVNOP-UHFFFAOYSA-N
MW1700.05 g/mol
LogP29.43
Rot. Bonds11

About 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium

5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium (PubChem CID 158522236) has the molecular formula C112H101F7N4O4+4 and a molecular weight of 1700.05 g/mol. Its IUPAC name is 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium.

Molecular Properties

Compound Name5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
PubChem CID158522236
Molecular FormulaC112H101F7N4O4+4
Molecular Weight1700.05 g/mol
Exact Mass1698.77
IUPAC Name5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1cc(CC(C)(C)C(F)(F)F)c2ccccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(C3CCCC3)cccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC(C)C)cccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC3CCCC3)cccc2[n+]1C
InChIInChI=1S/C29H27FNO.C28H24F4NO.C28H25FNO.C27H25FNO/c1-18-10-12-24-23-13-11-21(30)17-27(23)32-29(24)28(18)26-15-14-22-20(16-19-6-3-4-7-19)8-5-9-25(22)31(26)2;1-16-9-11-21-20-12-10-18(29)14-24(20)34-26(21)25(16)23-13-17(15-27(2,3)28(30,31)32)19-7-5-6-8-22(19)33(23)4;1-17-10-12-23-22-13-11-19(29)16-26(22)31-28(23)27(17)25-15-14-21-20(18-6-3-4-7-18)8-5-9-24(21)30(25)2;1-16(2)14-18-6-5-7-23-20(18)12-13-24(29(23)4)26-17(3)8-10-22-21-11-9-19(28)15-25(21)30-27(22)26/h5,8-15,17,19H,3-4,6-7,16H2,1-2H3;5-14H,15H2,1-4H3;5,8-16,18H,3-4,6-7H2,1-2H3;5-13,15-16H,14H2,1-4H3/q4*+1
InChIKeyMFURYRDJQTVNOP-UHFFFAOYSA-N
XLogP29.43
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001700.05
LogP ≤ 529.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium with MolForge

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Related Compounds

12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122666223
12-[9-[4-(Trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
CID 123796742
2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline
CID 134445840
14-[(2R)-2-[(1R)-2-methyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,5-bis[3-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]propyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139553715
tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal
CID 143615756
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147226633
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147549881
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 148152214
9-N'-(6-cyclohexyldibenzofuran-4-yl)-15-N'-[6-cyclohexyl-8-[4-fluoro-6-[N-[15'-[N-(6-fluorodibenzofuran-4-yl)-4-(trifluoromethyl)anilino]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]-4-(trifluoromethyl)anilino]dibenzofuran-3-yl]dibenzofuran-4-yl]-9-N',15-N'-bis(4-ethylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',15'-diamine
CID 148329041
2-[3-Dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153320037
4-(Cyclopentylmethyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 153464303
5-Cyclopentyl-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 153464364

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
The IUPAC name of 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium (CID 158522236) is 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium.
What is the SMILES notation for 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
The canonical SMILES for 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1cc(CC(C)(C)C(F)(F)F)c2ccccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(C3CCCC3)cccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC(C)C)cccc2[n+]1C.Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2c(CC3CCCC3)cccc2[n+]1C.
What is the InChIKey of 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
The InChIKey is MFURYRDJQTVNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO.C28H24F4NO.C28H25FNO.C27H25FNO/c1-18-10-12-24-23-13-11-21(30)17-27(23)32-29(24)28(18)26-15-14-22-20(16-19-6-3-4-7-19)8-5-9-25(22)31(26)2;1-16-9-11-21-20-12-10-18(29)14-24(20)34-26(21)25(16)23-13-17(15-27(2,3)28(30,31)32)19-7-5-6-8-22(19)33(23)4;1-17-10-12-23-22-13-11-19(29)16-26(22)31-28(23)27(17)25-15-14-21-20(18-6-3-4-7-18)8-5-9-24(21)30(25)2;1-16(2)14-18-6-5-7-23-20(18)12-13-24(29(23)4)26-17(3)8-10-22-21-11-9-19(28)15-25(21)30-27(22)26/h5,8-15,17,19H,3-4,6-7,16H2,1-2H3;5-14H,15H2,1-4H3;5,8-16,18H,3-4,6-7H2,1-2H3;5-13,15-16H,14H2,1-4H3/q4*+1.
What are the key properties of 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium?
5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium has a molecular weight of 1700.05 g/mol, XLogP of 29.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium is sourced from PubChem (CID 158522236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).