5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

C31H38NO+ — CID 176822713

IUPAC5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1ccc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C31H38NO/c1-19-10-12-21-26-24(15-13-22-27(26)31(7,8)17-16-30(22,5)6)33-28(21)25(19)23-14-11-20(18-32(23)9)29(2,3)4/h10-15,18H,16-17H2,1-9H3/q+1
InChIKeyYRMFCROKQWKLIY-UHFFFAOYSA-N
MW440.65 g/mol
LogP8.03
Rot. Bonds1

About 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (PubChem CID 176822713) has the molecular formula C31H38NO+ and a molecular weight of 440.65 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
PubChem CID176822713
Molecular FormulaC31H38NO+
Molecular Weight440.65 g/mol
Exact Mass440.29
IUPAC Name5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1ccc(C(C)(C)C)c[n+]1C
InChIInChI=1S/C31H38NO/c1-19-10-12-21-26-24(15-13-22-27(26)31(7,8)17-16-30(22,5)6)33-28(21)25(19)23-14-11-20(18-32(23)9)29(2,3)4/h10-15,18H,16-17H2,1-9H3/q+1
InChIKeyYRMFCROKQWKLIY-UHFFFAOYSA-N
XLogP8.03
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 58.03
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

1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822447
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822891
3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
CID 176822545
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439
6,17,17,20,20-pentamethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4(9),5,7,10,12,14,16(21)-octaene
CID 176822456
3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
CID 176822878
1,4-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822345
5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 177270944
(2S)-1,2-dimethyl-3-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole
CID 176822731
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
CID 176822853

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (CID 176822713) is 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is Cc1ccc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1ccc(C(C)(C)C)c[n+]1C.
What is the InChIKey of 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The InChIKey is YRMFCROKQWKLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38NO/c1-19-10-12-21-26-24(15-13-22-27(26)31(7,8)17-16-30(22,5)6)33-28(21)25(19)23-14-11-20(18-32(23)9)29(2,3)4/h10-15,18H,16-17H2,1-9H3/q+1.
What are the key properties of 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium has a molecular weight of 440.65 g/mol, XLogP of 8.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is sourced from PubChem (CID 176822713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).