1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole

C98H214N8O3 — CID 157218069

IUPAC1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
SMILESC.C.C.C.C.C.C1CCNNC1.CC.CC.CC.CC.CC.CC.CC.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1ccc2occc2c1.c1ccoc1.c1cn[nH]c1.c1cnoc1
InChIInChI=1S/C8H6O.7C7H16.C4H10N2.C4H5N.C4H4O.2C3H4N2.C3H3NO.7C2H6.6CH4/c1-2-4-8-7(3-1)5-6-9-8;7*1-4-5-6-7(2)3;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;7*1-2;;;;;;/h1-6H;7*7H,4-6H2,1-3H3;5-6H,1-4H2;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;7*1-2H3;6*1H4
InChIKeyASQQHVWHKTZEEZ-UHFFFAOYSA-N
MW1552.84 g/mol
LogP36.92
Rot. Bonds21

About 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole

1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole (PubChem CID 157218069) has the molecular formula C98H214N8O3 and a molecular weight of 1552.84 g/mol. Its IUPAC name is 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole.

Molecular Properties

Compound Name1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
PubChem CID157218069
Molecular FormulaC98H214N8O3
Molecular Weight1552.84 g/mol
Exact Mass1551.68
IUPAC Name1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
SMILESC.C.C.C.C.C.C1CCNNC1.CC.CC.CC.CC.CC.CC.CC.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1ccc2occc2c1.c1ccoc1.c1cn[nH]c1.c1cnoc1
InChIInChI=1S/C8H6O.7C7H16.C4H10N2.C4H5N.C4H4O.2C3H4N2.C3H3NO.7C2H6.6CH4/c1-2-4-8-7(3-1)5-6-9-8;7*1-4-5-6-7(2)3;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;7*1-2;;;;;;/h1-6H;7*7H,4-6H2,1-3H3;5-6H,1-4H2;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;7*1-2H3;6*1H4
InChIKeyASQQHVWHKTZEEZ-UHFFFAOYSA-N
XLogP36.92
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001552.84
LogP ≤ 536.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3-tert-butyl-1,2-benzoxazole;2-tert-butyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-tert-butyl-5-methoxy-1H-indene;2-tert-butyl-5H-pyrrolo[2,3-b]pyrazine;3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole
CID 157651564
1-benzofuran;cyclohexene;diazinane;ethane;furan;1H-imidazole;decakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole;1,3-thiazole;thiophene
CID 158092116
2-tert-butylfuran;bis(5-tert-butyl-1H-imidazole);4-tert-butyl-1-methylimidazole;3-tert-butyl-1-methylpyrazole;bis(5-tert-butyl-2-methyltetrazole);5-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidine
CID 159002805
2-tert-butylfuran;bis(5-tert-butyl-1H-imidazole);4-tert-butyl-1-methylimidazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;4-tert-butyl-1-methyltriazole;5-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;bis(5-tert-butyl-1H-pyrazole);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyrimidine
CID 159030602
2-tert-butyl-5-propan-2-yl-1H-imidazole;bis(2,4-ditert-butylfuran);1,4-ditert-butylimidazole;bis(3,5-ditert-butyl-1,2-oxazole);1,4-ditert-butylpyrazole;3,5-ditert-butyl-1H-pyrazole
CID 159669688
1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
CID 160828424
ethane;bis(6-methyl-1H-benzimidazole);6-methyl-1-benzofuran;5-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole
CID 160919886
1-benzofuran;diazinane;ethane;furan;1H-imidazole;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
CID 161332344
2,3-dimethyl-1-benzofuran;2,3-dimethylfuran;2,4-dimethylfuran;2,5-dimethylfuran;3,4-dimethylfuran;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;bis(2,5-dimethyl-1H-imidazole);4,5-dimethyl-1H-imidazole;2,4-dimethyl-1,3-oxazole;2,5-dimethyl-1,3-oxazole;3,4-dimethyl-1,2-oxazole;3,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;4,5-dimethyl-1,3-oxazole;2,3-dimethylpyrazine;2,5-dimethylpyrazine;2,6-dimethylpyrazine;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;3,5-dimethyl-1H-pyrazole;bis(4,5-dimethyl-1H-pyrazole);1,2-dimethylpyrrole;1,3-dimethylpyrrole;2,3-dimethyl-1H-pyrrole;2,4-dimethyl-1H-pyrrole;2,5-dimethyl-1H-pyrrole;3,4-dimethyl-1H-pyrrole;1,3-dimethyl-1,2,4-triazole;1,5-dimethyl-1,2,4-triazole;3,4-dimethyl-1,2,4-triazole;bis(3,5-dimethyl-1H-1,2,4-triazole)
CID 161356864
1-ethyl-4-(2-methylpropyl)imidazole;1-ethyl-4-propan-2-ylimidazole;1-ethyl-3-propan-2-ylpyrazole;1-ethyl-4-propan-2-ylpyrazole;1-ethyl-2-propan-2-ylpyrrole;1-methyl-4-(2-methylpropyl)imidazole;bis(2-methyl-5-propan-2-ylfuran);3-methyl-2-propan-2-ylfuran;1-methyl-4-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;5-(2-methylpropyl)-1H-imidazole;2-propan-2-yl-1-benzofuran;3-propan-2-ylcyclobutan-1-one;2-propan-2-ylfuran;5-propan-2-yl-1H-imidazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-pyrrole
CID 167563619

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
The IUPAC name of 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole (CID 157218069) is 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole.
What is the SMILES notation for 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
The canonical SMILES for 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole is C.C.C.C.C.C.C1CCNNC1.CC.CC.CC.CC.CC.CC.CC.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1ccc2occc2c1.c1ccoc1.c1cn[nH]c1.c1cnoc1.
What is the InChIKey of 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
The InChIKey is ASQQHVWHKTZEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.7C7H16.C4H10N2.C4H5N.C4H4O.2C3H4N2.C3H3NO.7C2H6.6CH4/c1-2-4-8-7(3-1)5-6-9-8;7*1-4-5-6-7(2)3;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;7*1-2;;;;;;/h1-6H;7*7H,4-6H2,1-3H3;5-6H,1-4H2;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;7*1-2H3;6*1H4.
What are the key properties of 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole has a molecular weight of 1552.84 g/mol, XLogP of 36.92, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;diazinane;ethane;furan;1H-imidazole;methane;heptakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole is sourced from PubChem (CID 157218069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).