2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)

C46H70N2O3S — CID 159295259

IUPAC2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2c(cn1)OCC2.c1cc2c(cn1)OCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2
InChIInChI=1S/C8H8O.C8H8S.2C7H7NO.4C4H10/c2*1-2-4-8-7(3-1)5-6-9-8;2*1-3-8-5-7-6(1)2-4-9-7;4*1-4(2)3/h2*1-4H,5-6H2;2*1,3,5H,2,4H2;4*4H,1-3H3
InChIKeyLAQCLIIAAYVYAD-UHFFFAOYSA-N
MW731.14 g/mol
LogP12.64
Rot. Bonds

About 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)

2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane) (PubChem CID 159295259) has the molecular formula C46H70N2O3S and a molecular weight of 731.14 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane).

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)
PubChem CID159295259
Molecular FormulaC46H70N2O3S
Molecular Weight731.14 g/mol
Exact Mass730.51
IUPAC Name2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2c(cn1)OCC2.c1cc2c(cn1)OCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2
InChIInChI=1S/C8H8O.C8H8S.2C7H7NO.4C4H10/c2*1-2-4-8-7(3-1)5-6-9-8;2*1-3-8-5-7-6(1)2-4-9-7;4*1-4(2)3/h2*1-4H,5-6H2;2*1,3,5H,2,4H2;4*4H,1-3H3
InChIKeyLAQCLIIAAYVYAD-UHFFFAOYSA-N
XLogP12.64
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.14
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 163793293
CID 163793293
1,3-benzodioxole;2,3-dihydro-1-benzofuran;bis(2-methylpropane)
CID 158598846
2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;bis(2-methylpropane)
CID 157163368
2,3-dihydro-1-benzofuran;ethane
CID 54441538
bromomethane;2,3-dihydro-1-benzofuran
CID 69259048
2,3-dihydro-1-benzofuran;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;ethane;pentakis(2-methylpropane);1,2,3,4-tetrahydronaphthalene
CID 158647803
2,3-dihydro-1-benzofuran;ethane;propane
CID 91022099
2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;bis(2,3-dihydro-1H-indene);ethane;imidazo[1,2-a]pyrazine;methane;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;1-methylimidazo[4,5-c]pyridine;1-methylpyrrolo[2,3-b]pyridine;pyrazolo[1,5-a]pyrimidine
CID 163709332
bis(3,4-dihydro-2H-chromene);pyridine
CID 172723174
3,4-dihydro-2H-chromene;ethane
CID 91076984
2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;morpholine;oxane;piperidine;1,2,3,4-tetrahydroquinoline;thiane;thiomorpholine
CID 159628240
2,3-dihydro-1-benzothiophene;bis(2-methylpropane);molecular hydrogen;2,3,6,7-tetrahydro-1H-indole
CID 168898054

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)?
The IUPAC name of 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane) (CID 159295259) is 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane).
What is the SMILES notation for 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)?
The canonical SMILES for 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane) is CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2c(cn1)OCC2.c1cc2c(cn1)OCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.
What is the InChIKey of 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)?
The InChIKey is LAQCLIIAAYVYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C8H8S.2C7H7NO.4C4H10/c2*1-2-4-8-7(3-1)5-6-9-8;2*1-3-8-5-7-6(1)2-4-9-7;4*1-4(2)3/h2*1-4H,5-6H2;2*1,3,5H,2,4H2;4*4H,1-3H3.
What are the key properties of 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane)?
2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane) has a molecular weight of 731.14 g/mol, XLogP of 12.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydrofuro[2,3-c]pyridine);tetrakis(2-methylpropane) is sourced from PubChem (CID 159295259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).