1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene

C216H342N18O5S4 — CID 159092448

IUPAC1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CCCCC1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=c1cccc[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccsc1.c1cocn1.c1cscn1
InChIInChI=1S/2C9H7N.2C8H7NO.2C8H7N.C8H6O.2C8H6S.2C7H6N2.C6H13N.C5H5NO.C5H5N.19C5H12.C4H5N.C4H4S.C3H4N2.C3H3NO.C3H3NS/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*10-8-5-6-3-1-2-4-7(6)9-8;5*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)5-8-9-7;1-7-5-3-2-4-6-7;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;19*1-5(2,3)4;2*1-2-4-5-3-1;3*1-2-5-3-4-1/h2*1-7H;2*1-4H,5H2,(H,9,10);2*1-6,9H;3*1-6H;2*1-5H,(H,8,9);2-6H2,1H3;1-4H,(H,6,7);1-5H;19*1-4H3;1-5H;1-4H;1-3H,(H,4,5);2*1-3H
InChIKeyKCFUHDITLZEISX-UHFFFAOYSA-N
MW3399.50 g/mol
LogP69.07
Rot. Bonds

About 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene

1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene (PubChem CID 159092448) has the molecular formula C216H342N18O5S4 and a molecular weight of 3399.50 g/mol. Its IUPAC name is 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene
PubChem CID159092448
Molecular FormulaC216H342N18O5S4
Molecular Weight3399.50 g/mol
Exact Mass3396.59
IUPAC Name1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CCCCC1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=c1cccc[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccsc1.c1cocn1.c1cscn1
InChIInChI=1S/2C9H7N.2C8H7NO.2C8H7N.C8H6O.2C8H6S.2C7H6N2.C6H13N.C5H5NO.C5H5N.19C5H12.C4H5N.C4H4S.C3H4N2.C3H3NO.C3H3NS/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*10-8-5-6-3-1-2-4-7(6)9-8;5*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)5-8-9-7;1-7-5-3-2-4-6-7;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;19*1-5(2,3)4;2*1-2-4-5-3-1;3*1-2-5-3-4-1/h2*1-7H;2*1-4H,5H2,(H,9,10);2*1-6,9H;3*1-6H;2*1-5H,(H,8,9);2-6H2,1H3;1-4H,(H,6,7);1-5H;19*1-4H3;1-5H;1-4H;1-3H,(H,4,5);2*1-3H
InChIKeyKCFUHDITLZEISX-UHFFFAOYSA-N
XLogP69.07
TPSA318.44 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003399.50
LogP ≤ 569.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
The IUPAC name of 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene (CID 159092448) is 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CCCCC1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2N1.O=c1cccc[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccsc1.c1cocn1.c1cscn1.
What is the InChIKey of 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
The InChIKey is KCFUHDITLZEISX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.2C8H7NO.2C8H7N.C8H6O.2C8H6S.2C7H6N2.C6H13N.C5H5NO.C5H5N.19C5H12.C4H5N.C4H4S.C3H4N2.C3H3NO.C3H3NS/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*10-8-5-6-3-1-2-4-7(6)9-8;5*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)5-8-9-7;1-7-5-3-2-4-6-7;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;19*1-5(2,3)4;2*1-2-4-5-3-1;3*1-2-5-3-4-1/h2*1-7H;2*1-4H,5H2,(H,9,10);2*1-6,9H;3*1-6H;2*1-5H,(H,8,9);2-6H2,1H3;1-4H,(H,6,7);1-5H;19*1-4H3;1-5H;1-4H;1-3H,(H,4,5);2*1-3H.
What are the key properties of 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene has a molecular weight of 3399.50 g/mol, XLogP of 69.07, 0 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);nonadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene is sourced from PubChem (CID 159092448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).