2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C33H34NO+ — CID 159200392

IUPAC2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C([2H])(C)C([2H])([2H])[2H])(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2-4)[n+](C)c1
InChIInChI=1S/C33H34NO/c1-19(2)33(20(3)4)26-11-9-8-10-25(26)30-27(33)16-15-24-23-14-13-22(6)29(31(23)35-32(24)30)28-17-12-21(5)18-34(28)7/h8-20H,1-7H3/q+1/i1D3,2D3,3D3,5D3,19D,20D
InChIKeyJYGLJZGVPJKSMY-YJBPDVPVSA-N
MW474.73 g/mol
LogP8.27
Rot. Bonds7

About 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 159200392) has the molecular formula C33H34NO+ and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID159200392
Molecular FormulaC33H34NO+
Molecular Weight474.73 g/mol
Exact Mass474.35
IUPAC Name2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C([2H])(C)C([2H])([2H])[2H])(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2-4)[n+](C)c1
InChIInChI=1S/C33H34NO/c1-19(2)33(20(3)4)26-11-9-8-10-25(26)30-27(33)16-15-24-23-14-13-22(6)29(31(23)35-32(24)30)28-17-12-21(5)18-34(28)7/h8-20H,1-7H3/q+1/i1D3,2D3,3D3,5D3,19D,20D
InChIKeyJYGLJZGVPJKSMY-YJBPDVPVSA-N
XLogP8.27
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648824
1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
CID 155648896
17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 156661836
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 157329000
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 156661855
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166038074
1,4-dimethyl-2-[2-methyl-7,7-bis(2-methylpropyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-propan-2-ylpyridin-1-ium
CID 155648913
7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 140791467
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157110962
2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158446157

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 159200392) is 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C([2H])(C)C([2H])([2H])[2H])(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2-4)[n+](C)c1.
What is the InChIKey of 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is JYGLJZGVPJKSMY-YJBPDVPVSA-N. The full InChI is InChI=1S/C33H34NO/c1-19(2)33(20(3)4)26-11-9-8-10-25(26)30-27(33)16-15-24-23-14-13-22(6)29(31(23)35-32(24)30)28-17-12-21(5)18-34(28)7/h8-20H,1-7H3/q+1/i1D3,2D3,3D3,5D3,19D,20D.
What are the key properties of 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 474.73 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 159200392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).