1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline

C122H240N6O6S — CID 158875947

IUPAC1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline
SMILESC1CCNCC1.C1CCOC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.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.CC(C)C.CC(C)C.CC(C)C1OC(=O)c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C11H12O2.C9H11N.C8H7N.C8H6O.C8H6S.C5H11N.C5H10O.C4H10N2.C4H9NO.C4H8O.9C4H10.10C2H6/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;9*1-4(2)3;10*1-2/h3-7,10H,1-2H3;1-4,10H,5-7H2;1-6,9H;2*1-6H;6H,1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;1-4H2;9*4H,1-3H3;10*1-2H3
InChIKeyJCKWOXAKIVIEEW-UHFFFAOYSA-N
MW1919.36 g/mol
LogP38.14
Rot. Bonds1

About 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline

1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline (PubChem CID 158875947) has the molecular formula C122H240N6O6S and a molecular weight of 1919.36 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline
PubChem CID158875947
Molecular FormulaC122H240N6O6S
Molecular Weight1919.36 g/mol
Exact Mass1917.84
IUPAC Name1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline
SMILESC1CCNCC1.C1CCOC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.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.CC(C)C.CC(C)C.CC(C)C1OC(=O)c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C11H12O2.C9H11N.C8H7N.C8H6O.C8H6S.C5H11N.C5H10O.C4H10N2.C4H9NO.C4H8O.9C4H10.10C2H6/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;9*1-4(2)3;10*1-2/h3-7,10H,1-2H3;1-4,10H,5-7H2;1-6,9H;2*1-6H;6H,1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;1-4H2;9*4H,1-3H3;10*1-2H3
InChIKeyJCKWOXAKIVIEEW-UHFFFAOYSA-N
XLogP38.14
TPSA143.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001919.36
LogP ≤ 538.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline (CID 158875947) is 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline is C1CCNCC1.C1CCOC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.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.CC(C)C.CC(C)C.CC(C)C1OC(=O)c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JCKWOXAKIVIEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C9H11N.C8H7N.C8H6O.C8H6S.C5H11N.C5H10O.C4H10N2.C4H9NO.C4H8O.9C4H10.10C2H6/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;9*1-4(2)3;10*1-2/h3-7,10H,1-2H3;1-4,10H,5-7H2;1-6,9H;2*1-6H;6H,1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;1-4H2;9*4H,1-3H3;10*1-2H3.
What are the key properties of 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline?
1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 1919.36 g/mol, XLogP of 38.14, 1 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;ethane;1H-indole;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;3-propan-2-yl-3H-2-benzofuran-1-one;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 158875947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).