2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium

C111H106F4N4O4+4 — CID 163866808

IUPAC2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium
SMILESCc1cc2c(oc3ccccc32)c(-c2ccc3cc(F)ccc3[n+]2C)c1C.Cc1ccc2c(C(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.Cc1ccc2c(CC(C)(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.Cc1ccc2c(CC(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1
InChIInChI=1S/C30H31FNO.C29H29FNO.C28H27FNO.C24H19FNO/c1-17-8-10-22-20(16-30(4,5)6)14-26(32(7)25(22)12-17)28-19(3)18(2)13-24-23-11-9-21(31)15-27(23)33-29(24)28;1-16(2)11-20-14-26(31(6)25-12-17(3)7-9-22(20)25)28-19(5)18(4)13-24-23-10-8-21(30)15-27(23)32-29(24)28;1-15(2)22-14-25(30(6)24-11-16(3)7-9-20(22)24)27-18(5)17(4)12-23-21-10-8-19(29)13-26(21)31-28(23)27;1-14-12-19-18-6-4-5-7-22(18)27-24(19)23(15(14)2)21-10-8-16-13-17(25)9-11-20(16)26(21)3/h8-15H,16H2,1-7H3;7-10,12-16H,11H2,1-6H3;7-15H,1-6H3;4-13H,1-3H3/q4*+1
InChIKeyASERCQAWRWLQPN-UHFFFAOYSA-N
MW1636.08 g/mol
LogP28.78
Rot. Bonds8

About 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium

2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium (PubChem CID 163866808) has the molecular formula C111H106F4N4O4+4 and a molecular weight of 1636.08 g/mol. Its IUPAC name is 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium.

Molecular Properties

Compound Name2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium
PubChem CID163866808
Molecular FormulaC111H106F4N4O4+4
Molecular Weight1636.08 g/mol
Exact Mass1634.81
IUPAC Name2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium
SMILESCc1cc2c(oc3ccccc32)c(-c2ccc3cc(F)ccc3[n+]2C)c1C.Cc1ccc2c(C(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.Cc1ccc2c(CC(C)(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.Cc1ccc2c(CC(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1
InChIInChI=1S/C30H31FNO.C29H29FNO.C28H27FNO.C24H19FNO/c1-17-8-10-22-20(16-30(4,5)6)14-26(32(7)25(22)12-17)28-19(3)18(2)13-24-23-11-9-21(31)15-27(23)33-29(24)28;1-16(2)11-20-14-26(31(6)25-12-17(3)7-9-22(20)25)28-19(5)18(4)13-24-23-10-8-21(30)15-27(23)32-29(24)28;1-15(2)22-14-25(30(6)24-11-16(3)7-9-20(22)24)27-18(5)17(4)12-23-21-10-8-19(29)13-26(21)31-28(23)27;1-14-12-19-18-6-4-5-7-22(18)27-24(19)23(15(14)2)21-10-8-16-13-17(25)9-11-20(16)26(21)3/h8-15H,16H2,1-7H3;7-10,12-16H,11H2,1-6H3;7-15H,1-6H3;4-13H,1-3H3/q4*+1
InChIKeyASERCQAWRWLQPN-UHFFFAOYSA-N
XLogP28.78
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.08
LogP ≤ 528.78
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 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium with MolForge

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Related Compounds

2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810
[4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane
CID 163542204
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
CID 153464767
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium-4-yl]-trimethylsilane
CID 164807728
[2-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)quinolin-1-ium-6-yl]-trimethylsilane
CID 164808010
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 163552298
9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole
CID 171458896
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-propan-2-ylquinolin-1-ium-4-yl]-trimethylsilane
CID 164808000
[1,7-dimethyl-2-[3-methyl-2-(trideuteriomethyl)dibenzofuran-4-yl]quinolin-1-ium-6-yl]-trimethylsilane
CID 163479043
[4-deuterio-6-fluoro-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-7-yl]-trimethylsilane
CID 162494243

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium?
The IUPAC name of 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium (CID 163866808) is 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium.
What is the SMILES notation for 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium?
The canonical SMILES for 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium is Cc1cc2c(oc3ccccc32)c(-c2ccc3cc(F)ccc3[n+]2C)c1C.Cc1ccc2c(C(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.Cc1ccc2c(CC(C)(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.Cc1ccc2c(CC(C)C)cc(-c3c(C)c(C)cc4c3oc3cc(F)ccc34)[n+](C)c2c1.
What is the InChIKey of 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium?
The InChIKey is ASERCQAWRWLQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FNO.C29H29FNO.C28H27FNO.C24H19FNO/c1-17-8-10-22-20(16-30(4,5)6)14-26(32(7)25(22)12-17)28-19(3)18(2)13-24-23-11-9-21(31)15-27(23)33-29(24)28;1-16(2)11-20-14-26(31(6)25-12-17(3)7-9-22(20)25)28-19(5)18(4)13-24-23-10-8-21(30)15-27(23)32-29(24)28;1-15(2)22-14-25(30(6)24-11-16(3)7-9-20(22)24)27-18(5)17(4)12-23-21-10-8-19(29)13-26(21)31-28(23)27;1-14-12-19-18-6-4-5-7-22(18)27-24(19)23(15(14)2)21-10-8-16-13-17(25)9-11-20(16)26(21)3/h8-15H,16H2,1-7H3;7-10,12-16H,11H2,1-6H3;7-15H,1-6H3;4-13H,1-3H3/q4*+1.
What are the key properties of 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium?
2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium has a molecular weight of 1636.08 g/mol, XLogP of 28.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyldibenzofuran-4-yl)-6-fluoro-1-methylquinolin-1-ium;4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium;2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-propan-2-ylquinolin-1-ium is sourced from PubChem (CID 163866808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).