1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)

C86H173N3O3S — CID 159588577

IUPAC1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)
SMILESC1=Cc2ccccc2C1.C1CCNCC1.C1CCNCC1.C1CCOCC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H8.C8H6O.C8H6S.2C5H11N.C5H10O.C4H9NO.7C4H10.7C2H6/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-6-5-3-1;1-3-6-4-2-5-1;7*1-4(2)3;7*1-2/h1-6H,7H2;2*1-6H;2*6H,1-5H2;1-5H2;5H,1-4H2;7*4H,1-3H3;7*1-2H3
InChIKeyMJYGULWQCXVCOP-UHFFFAOYSA-N
MW1329.41 g/mol
LogP28.72
Rot. Bonds

About 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)

1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine) (PubChem CID 159588577) has the molecular formula C86H173N3O3S and a molecular weight of 1329.41 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine).

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)
PubChem CID159588577
Molecular FormulaC86H173N3O3S
Molecular Weight1329.41 g/mol
Exact Mass1328.32
IUPAC Name1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)
SMILESC1=Cc2ccccc2C1.C1CCNCC1.C1CCNCC1.C1CCOCC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H8.C8H6O.C8H6S.2C5H11N.C5H10O.C4H9NO.7C4H10.7C2H6/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-6-5-3-1;1-3-6-4-2-5-1;7*1-4(2)3;7*1-2/h1-6H,7H2;2*1-6H;2*6H,1-5H2;1-5H2;5H,1-4H2;7*4H,1-3H3;7*1-2H3
InChIKeyMJYGULWQCXVCOP-UHFFFAOYSA-N
XLogP28.72
TPSA67.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.41
LogP ≤ 528.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)?
The IUPAC name of 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine) (CID 159588577) is 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine).
What is the SMILES notation for 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)?
The canonical SMILES for 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine) is C1=Cc2ccccc2C1.C1CCNCC1.C1CCNCC1.C1CCOCC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)?
The InChIKey is MJYGULWQCXVCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H6O.C8H6S.2C5H11N.C5H10O.C4H9NO.7C4H10.7C2H6/c1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-6-5-3-1;1-3-6-4-2-5-1;7*1-4(2)3;7*1-2/h1-6H,7H2;2*1-6H;2*6H,1-5H2;1-5H2;5H,1-4H2;7*4H,1-3H3;7*1-2H3.
What are the key properties of 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)?
1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine) has a molecular weight of 1329.41 g/mol, XLogP of 28.72, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine) is sourced from PubChem (CID 159588577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).