1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium

C30H26NO+ — CID 155648941

IUPAC1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc4c(cc32)C2(CCCC2)c2ccccc2-4)c1-c1cccc[n+]1C
InChIInChI=1S/C30H26NO/c1-19-12-13-21-23-17-25-22(20-9-3-4-10-24(20)30(25)14-6-7-15-30)18-27(23)32-29(21)28(19)26-11-5-8-16-31(26)2/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/q+1
InChIKeyQTTRSPUYXNTZFH-UHFFFAOYSA-N
MW416.54 g/mol
LogP7.23
Rot. Bonds1

About 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium

1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium (PubChem CID 155648941) has the molecular formula C30H26NO+ and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
PubChem CID155648941
Molecular FormulaC30H26NO+
Molecular Weight416.54 g/mol
Exact Mass416.20
IUPAC Name1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc4c(cc32)C2(CCCC2)c2ccccc2-4)c1-c1cccc[n+]1C
InChIInChI=1S/C30H26NO/c1-19-12-13-21-23-17-25-22(20-9-3-4-10-24(20)30(25)14-6-7-15-30)18-27(23)32-29(21)28(19)26-11-5-8-16-31(26)2/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/q+1
InChIKeyQTTRSPUYXNTZFH-UHFFFAOYSA-N
XLogP7.23
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium with MolForge

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Related Compounds

2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium;1-methyl-2-[3-methyl-7,7-bis(2-methylpropyl)fluoreno[2,3-b][1]benzofuran-4-yl]pyridin-1-ium;1-methyl-2-[3-methyl-7,7-di(propan-2-yl)fluoreno[2,3-b][1]benzofuran-4-yl]pyridin-1-ium;1-methyl-2-(3'-methylspiro[cyclopentane-1,7'-fluoreno[2,3-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 161220498
2-(7,7-diethyl-3-methylfluoreno[2,3-b][1]benzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium;1-methyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-4-propan-2-yl-2-(3,7,7-trimethylfluoreno[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 159393061
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 155648800
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
1-methyl-2-[3-methyl-7-(5-methylbenzo[b][1]benzogermol-5-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 169077096
1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium
CID 155648722
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798
1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 167357324
4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
CID 159837594
2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357350
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium (CID 155648941) is 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium is Cc1ccc2c(oc3cc4c(cc32)C2(CCCC2)c2ccccc2-4)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium?
The InChIKey is QTTRSPUYXNTZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO/c1-19-12-13-21-23-17-25-22(20-9-3-4-10-24(20)30(25)14-6-7-15-30)18-27(23)32-29(21)28(19)26-11-5-8-16-31(26)2/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium?
1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium has a molecular weight of 416.54 g/mol, XLogP of 7.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium is sourced from PubChem (CID 155648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).