7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C110H96N8O4+4 — CID 160576700

IUPAC7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncccc34)c2)cc1.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(-c3ccccc3)cc2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(C(C)C)cc2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(CC(C)C)cc2)cc[n+]1C
InChIInChI=1S/C30H23N2O.C28H27N2O.C27H25N2O.C25H21N2O/c1-20-10-15-25-26-9-6-17-31-30(26)33-29(25)28(20)27-19-24(16-18-32(27)2)23-13-11-22(12-14-23)21-7-4-3-5-8-21;1-18(2)16-20-8-10-21(11-9-20)22-13-15-30(4)25(17-22)26-19(3)7-12-23-24-6-5-14-29-28(24)31-27(23)26;1-17(2)19-8-10-20(11-9-19)21-13-15-29(4)24(16-21)25-18(3)7-12-22-23-6-5-14-28-27(23)30-26(22)25;1-16-6-9-18(10-7-16)19-12-14-27(3)22(15-19)23-17(2)8-11-20-21-5-4-13-26-25(21)28-24(20)23/h3-19H,1-2H3;5-15,17-18H,16H2,1-4H3;5-17H,1-4H3;4-15H,1-3H3/q4*+1
InChIKeyWJHRHRUHMNWRAJ-UHFFFAOYSA-N
MW1594.03 g/mol
LogP26.09
Rot. Bonds12

About 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 160576700) has the molecular formula C110H96N8O4+4 and a molecular weight of 1594.03 g/mol. Its IUPAC name is 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID160576700
Molecular FormulaC110H96N8O4+4
Molecular Weight1594.03 g/mol
Exact Mass1592.75
IUPAC Name7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncccc34)c2)cc1.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(-c3ccccc3)cc2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(C(C)C)cc2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(CC(C)C)cc2)cc[n+]1C
InChIInChI=1S/C30H23N2O.C28H27N2O.C27H25N2O.C25H21N2O/c1-20-10-15-25-26-9-6-17-31-30(26)33-29(25)28(20)27-19-24(16-18-32(27)2)23-13-11-22(12-14-23)21-7-4-3-5-8-21;1-18(2)16-20-8-10-21(11-9-20)22-13-15-30(4)25(17-22)26-19(3)7-12-23-24-6-5-14-29-28(24)31-27(23)26;1-17(2)19-8-10-20(11-9-19)21-13-15-29(4)24(16-21)25-18(3)7-12-22-23-6-5-14-28-27(23)30-26(22)25;1-16-6-9-18(10-7-16)19-12-14-27(3)22(15-19)23-17(2)8-11-20-21-5-4-13-26-25(21)28-24(20)23/h3-19H,1-2H3;5-15,17-18H,16H2,1-4H3;5-17H,1-4H3;4-15H,1-3H3/q4*+1
InChIKeyWJHRHRUHMNWRAJ-UHFFFAOYSA-N
XLogP26.09
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001594.03
LogP ≤ 526.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161091571
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157252382
CID 140869155
CID 140869155
7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317179
8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157449946
2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-[1-methyl-4-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158008138
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202
8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140869192
CID 162140769
CID 162140769

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 160576700) is 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ncccc34)c2)cc1.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(-c3ccccc3)cc2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(C(C)C)cc2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(CC(C)C)cc2)cc[n+]1C.
What is the InChIKey of 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is WJHRHRUHMNWRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2O.C28H27N2O.C27H25N2O.C25H21N2O/c1-20-10-15-25-26-9-6-17-31-30(26)33-29(25)28(20)27-19-24(16-18-32(27)2)23-13-11-22(12-14-23)21-7-4-3-5-8-21;1-18(2)16-20-8-10-21(11-9-20)22-13-15-30(4)25(17-22)26-19(3)7-12-23-24-6-5-14-29-28(24)31-27(23)26;1-17(2)19-8-10-20(11-9-19)21-13-15-29(4)24(16-21)25-18(3)7-12-22-23-6-5-14-28-27(23)30-26(22)25;1-16-6-9-18(10-7-16)19-12-14-27(3)22(15-19)23-17(2)8-11-20-21-5-4-13-26-25(21)28-24(20)23/h3-19H,1-2H3;5-15,17-18H,16H2,1-4H3;5-17H,1-4H3;4-15H,1-3H3/q4*+1.
What are the key properties of 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1594.03 g/mol, XLogP of 26.09, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 160576700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).