1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium

C30H24NO+ — CID 157188990

IUPAC1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
SMILESCc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3c5ccccc5ccc43)c2)cc1
InChIInChI=1S/C30H24NO/c1-19-8-11-21(12-9-19)23-16-17-31(3)27(18-23)28-20(2)10-14-26-25-15-13-22-6-4-5-7-24(22)29(25)32-30(26)28/h4-18H,1-3H3/q+1
InChIKeyIMSRJJUTNCSXLW-UHFFFAOYSA-N
MW414.53 g/mol
LogP7.51
Rot. Bonds2

About 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium

1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium (PubChem CID 157188990) has the molecular formula C30H24NO+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
PubChem CID157188990
Molecular FormulaC30H24NO+
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Name1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
SMILESCc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3c5ccccc5ccc43)c2)cc1
InChIInChI=1S/C30H24NO/c1-19-8-11-21(12-9-19)23-16-17-31(3)27(18-23)28-20(2)10-14-26-25-15-13-22-6-4-5-7-24(22)29(25)32-30(26)28/h4-18H,1-3H3/q+1
InChIKeyIMSRJJUTNCSXLW-UHFFFAOYSA-N
XLogP7.51
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium (CID 157188990) is 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium is Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3c5ccccc5ccc43)c2)cc1.
What is the InChIKey of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium?
The InChIKey is IMSRJJUTNCSXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24NO/c1-19-8-11-21(12-9-19)23-16-17-31(3)27(18-23)28-20(2)10-14-26-25-15-13-22-6-4-5-7-24(22)29(25)32-30(26)28/h4-18H,1-3H3/q+1.
What are the key properties of 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium?
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium has a molecular weight of 414.53 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 157188990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).