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

C132H134N4O4+4 — CID 161220498

About 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

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 (PubChem CID 161220498) has the molecular formula C132H134N4O4+4 and a molecular weight of 1840.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161220498
• Molecular Formula: C132H134N4O4+4
• Molecular Weight: 1840.55 g/mol
• Exact Mass: 1839.04
• IUPAC Name: 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
• SMILES: Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C4(C(C)C)C(C)C)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C4(CC(C)(C)C)CC(C)(C)C)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C4(CC(C)C)CC(C)C)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C42CCCC2)c1-c1cccc[n+]1C
• InChI: InChI=1S/C36H40NO.C34H36NO.C32H32NO.C30H26NO/c1-23-16-17-25-27-19-26-24-13-9-10-14-28(24)36(21-34(2,3)4,22-35(5,6)7)29(26)20-31(27)38-33(25)32(23)30-15-11-12-18-37(30)8;1-21(2)19-34(20-22(3)4)28-12-8-7-11-24(28)26-17-27-25-15-14-23(5)32(30-13-9-10-16-35(30)6)33(25)36-31(27)18-29(26)34;1-19(2)32(20(3)4)26-12-8-7-11-22(26)24-17-25-23-15-14-21(5)30(28-13-9-10-16-33(28)6)31(23)34-29(25)18-27(24)32;1-19-12-13-21-23-17-22-20-9-3-4-10-24(20)30(14-6-7-15-30)25(22)18-27(23)32-29(21)28(19)26-11-5-8-16-31(26)2/h9-20H,21-22H2,1-8H3;7-18,21-22H,19-20H2,1-6H3;7-20H,1-6H3;3-5,8-13,16-18H,6-7,14-15H2,1-2H3/q4*+1
• InChIKey: CRHSZMJLRNTEEO-UHFFFAOYSA-N
• XLogP: 33.46
• TPSA: 68.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1840.55
LogP ≤ 5	33.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C4(C(C)C)C(C)C)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C4(CC(C)(C)C)CC(C)(C)C)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C4(CC(C)C)CC(C)C)c1-c1cccc[n+]1C.Cc1ccc2c(oc3cc4c(cc32)-c2ccccc2C42CCCC2)c1-c1cccc[n+]1C.

What is the InChIKey of 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?

The InChIKey is CRHSZMJLRNTEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40NO.C34H36NO.C32H32NO.C30H26NO/c1-23-16-17-25-27-19-26-24-13-9-10-14-28(24)36(21-34(2,3)4,22-35(5,6)7)29(26)20-31(27)38-33(25)32(23)30-15-11-12-18-37(30)8;1-21(2)19-34(20-22(3)4)28-12-8-7-11-24(28)26-17-27-25-15-14-23(5)32(30-13-9-10-16-35(30)6)33(25)36-31(27)18-29(26)34;1-19(2)32(20(3)4)26-12-8-7-11-22(26)24-17-25-23-15-14-21(5)30(28-13-9-10-16-33(28)6)31(23)34-29(25)18-27(24)32;1-19-12-13-21-23-17-22-20-9-3-4-10-24(20)30(14-6-7-15-30)25(22)18-27(23)32-29(21)28(19)26-11-5-8-16-31(26)2/h9-20H,21-22H2,1-8H3;7-18,21-22H,19-20H2,1-6H3;7-20H,1-6H3;3-5,8-13,16-18H,6-7,14-15H2,1-2H3/q4*+1.

What are the key properties of 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?

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 has a molecular weight of 1840.55 g/mol, XLogP of 33.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161220498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).