8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium

C105H120F10N6O2+4 — CID 157280365

IUPAC8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium
SMILESCc1ccc2c(n1)oc1c(-c3cc(C4CCC5(CC4)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C5(F)F)cc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cc(C4CCC5(CCCCC5)CC4)cc[n+]3C)c(C)ccc12.Cc1ccccc1-c1cc(C2CCC(C)(C)CC2)cc[n+]1C.Cc1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)cc[n+]1C
InChIInChI=1S/C30H25F10N2O.C30H35N2O.C24H32N.C21H28N/c1-15-4-6-19-20-7-5-16(2)41-24(20)43-23(19)22(15)21-14-18(10-13-42(21)3)17-8-11-25(12-9-17)26(31,32)28(35,36)30(39,40)29(37,38)27(25,33)34;1-20-7-9-24-25-10-8-21(2)31-29(25)33-28(24)27(20)26-19-23(13-18-32(26)3)22-11-16-30(17-12-22)14-5-4-6-15-30;1-19-8-4-5-9-22(19)23-18-21(12-17-25(23)2)20-10-15-24(16-11-20)13-6-3-7-14-24;1-16-7-5-6-8-19(16)20-15-18(11-14-22(20)4)17-9-12-21(2,3)13-10-17/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3;7-10,13,18-19,22H,4-6,11-12,14-17H2,1-3H3;4-5,8-9,12,17-18,20H,3,6-7,10-11,13-16H2,1-2H3;5-8,11,14-15,17H,9-10,12-13H2,1-4H3/q4*+1
InChIKeyJRQGEVKFHXDKJU-UHFFFAOYSA-N
MW1688.13 g/mol
LogP27.89
Rot. Bonds8

About 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium

8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium (PubChem CID 157280365) has the molecular formula C105H120F10N6O2+4 and a molecular weight of 1688.13 g/mol. Its IUPAC name is 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium.

Molecular Properties

Compound Name8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium
PubChem CID157280365
Molecular FormulaC105H120F10N6O2+4
Molecular Weight1688.13 g/mol
Exact Mass1686.93
IUPAC Name8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium
SMILESCc1ccc2c(n1)oc1c(-c3cc(C4CCC5(CC4)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C5(F)F)cc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cc(C4CCC5(CCCCC5)CC4)cc[n+]3C)c(C)ccc12.Cc1ccccc1-c1cc(C2CCC(C)(C)CC2)cc[n+]1C.Cc1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)cc[n+]1C
InChIInChI=1S/C30H25F10N2O.C30H35N2O.C24H32N.C21H28N/c1-15-4-6-19-20-7-5-16(2)41-24(20)43-23(19)22(15)21-14-18(10-13-42(21)3)17-8-11-25(12-9-17)26(31,32)28(35,36)30(39,40)29(37,38)27(25,33)34;1-20-7-9-24-25-10-8-21(2)31-29(25)33-28(24)27(20)26-19-23(13-18-32(26)3)22-11-16-30(17-12-22)14-5-4-6-15-30;1-19-8-4-5-9-22(19)23-18-21(12-17-25(23)2)20-10-15-24(16-11-20)13-6-3-7-14-24;1-16-7-5-6-8-19(16)20-15-18(11-14-22(20)4)17-9-12-21(2,3)13-10-17/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3;7-10,13,18-19,22H,4-6,11-12,14-17H2,1-3H3;4-5,8-9,12,17-18,20H,3,6-7,10-11,13-16H2,1-2H3;5-8,11,14-15,17H,9-10,12-13H2,1-4H3/q4*+1
InChIKeyJRQGEVKFHXDKJU-UHFFFAOYSA-N
XLogP27.89
TPSA67.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001688.13
LogP ≤ 527.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid
CID 87305542
8-(4-(2-Fluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121485
8-(4-(2,4-Difluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121557
2-Methyl-8-[4-(3,4,5-trifluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 90121576
8-[4-(3-Fluorophenyl)-2-pyridinyl]-2-methylbenzofuro[2,3-b]pyridine
CID 90121582
8-(4-(2,3-Difluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121594
8-(4-(3,4-Difluorophenyl)pyridin-2-yl)-2-methylbenzofuro[2,3-b]pyridine
CID 90121615
8-[4-(4-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138339
8-[4-(3-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138341
8-[4-(4-Fluorophenyl)-2-pyridinyl]-2-methylbenzofuro[2,3-b]pyridine
CID 90138351
8-[3-(2,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138355
8-[5-(3,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138356

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium?
The IUPAC name of 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium (CID 157280365) is 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium.
What is the SMILES notation for 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium?
The canonical SMILES for 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium is Cc1ccc2c(n1)oc1c(-c3cc(C4CCC5(CC4)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C5(F)F)cc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cc(C4CCC5(CCCCC5)CC4)cc[n+]3C)c(C)ccc12.Cc1ccccc1-c1cc(C2CCC(C)(C)CC2)cc[n+]1C.Cc1ccccc1-c1cc(C2CCC3(CCCCC3)CC2)cc[n+]1C.
What is the InChIKey of 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium?
The InChIKey is JRQGEVKFHXDKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F10N2O.C30H35N2O.C24H32N.C21H28N/c1-15-4-6-19-20-7-5-16(2)41-24(20)43-23(19)22(15)21-14-18(10-13-42(21)3)17-8-11-25(12-9-17)26(31,32)28(35,36)30(39,40)29(37,38)27(25,33)34;1-20-7-9-24-25-10-8-21(2)31-29(25)33-28(24)27(20)26-19-23(13-18-32(26)3)22-11-16-30(17-12-22)14-5-4-6-15-30;1-19-8-4-5-9-22(19)23-18-21(12-17-25(23)2)20-10-15-24(16-11-20)13-6-3-7-14-24;1-16-7-5-6-8-19(16)20-15-18(11-14-22(20)4)17-9-12-21(2,3)13-10-17/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3;7-10,13,18-19,22H,4-6,11-12,14-17H2,1-3H3;4-5,8-9,12,17-18,20H,3,6-7,10-11,13-16H2,1-2H3;5-8,11,14-15,17H,9-10,12-13H2,1-4H3/q4*+1.
What are the key properties of 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium?
8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium has a molecular weight of 1688.13 g/mol, XLogP of 27.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,1,2,2,3,3,4,4,5,5-decafluorospiro[5.5]undecan-9-yl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;2,7-dimethyl-8-(1-methyl-4-spiro[5.5]undecan-3-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(2-methylphenyl)-4-spiro[5.5]undecan-3-ylpyridin-1-ium is sourced from PubChem (CID 157280365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).