1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium

C32H32NO+ — CID 155648896

IUPAC1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
SMILESCc1ccc2c(oc3c4c(ccc32)C(C(C)C)(C(C)C)c2ccccc2-4)c1-c1cccc[n+]1C
InChIInChI=1S/C32H32NO/c1-19(2)32(20(3)4)25-12-8-7-11-24(25)29-26(32)17-16-23-22-15-14-21(5)28(30(22)34-31(23)29)27-13-9-10-18-33(27)6/h7-20H,1-6H3/q+1
InChIKeyIMRQROZIBGGTIJ-UHFFFAOYSA-N
MW446.61 g/mol
LogP7.96
Rot. Bonds3

About 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium

1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium (PubChem CID 155648896) has the molecular formula C32H32NO+ and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
PubChem CID155648896
Molecular FormulaC32H32NO+
Molecular Weight446.61 g/mol
Exact Mass446.25
IUPAC Name1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
SMILESCc1ccc2c(oc3c4c(ccc32)C(C(C)C)(C(C)C)c2ccccc2-4)c1-c1cccc[n+]1C
InChIInChI=1S/C32H32NO/c1-19(2)32(20(3)4)25-12-8-7-11-24(25)29-26(32)17-16-23-22-15-14-21(5)28(30(22)34-31(23)29)27-13-9-10-18-33(27)6/h7-20H,1-6H3/q+1
InChIKeyIMRQROZIBGGTIJ-UHFFFAOYSA-N
XLogP7.96
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 57.96
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-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
17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-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 155648886
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
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
CID 123821862
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium (CID 155648896) is 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium is Cc1ccc2c(oc3c4c(ccc32)C(C(C)C)(C(C)C)c2ccccc2-4)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium?
The InChIKey is IMRQROZIBGGTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32NO/c1-19(2)32(20(3)4)25-12-8-7-11-24(25)29-26(32)17-16-23-22-15-14-21(5)28(30(22)34-31(23)29)27-13-9-10-18-33(27)6/h7-20H,1-6H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium?
1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium has a molecular weight of 446.61 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium is sourced from PubChem (CID 155648896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).