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

C80H164N6O3 — CID 160828424

IUPAC1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
SMILESC1CCNNC1.CC.CC.CC.CC.CC.CC.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.c1cc[nH]c1.c1ccc2occc2c1.c1ccoc1.c1cn[nH]c1.c1cnoc1
InChIInChI=1S/C8H6O.6C7H16.C4H10N2.C4H5N.C4H4O.C3H4N2.C3H3NO.6C2H6/c1-2-4-8-7(3-1)5-6-9-8;6*1-4-5-6-7(2)3;1-2-4-6-5-3-1;4*1-2-4-5-3-1;6*1-2/h1-6H;6*7H,4-6H2,1-3H3;5-6H,1-4H2;1-5H;1-4H;1-3H,(H,4,5);1-3H;6*1-2H3
InChIKeySGMFTCZTJNBRCS-UHFFFAOYSA-N
MW1258.23 g/mol
LogP28.84
Rot. Bonds18

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

1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole (PubChem CID 160828424) has the molecular formula C80H164N6O3 and a molecular weight of 1258.23 g/mol. Its IUPAC name is 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole.

Molecular Properties

Compound Name1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
PubChem CID160828424
Molecular FormulaC80H164N6O3
Molecular Weight1258.23 g/mol
Exact Mass1257.29
IUPAC Name1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole
SMILESC1CCNNC1.CC.CC.CC.CC.CC.CC.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.c1cc[nH]c1.c1ccc2occc2c1.c1ccoc1.c1cn[nH]c1.c1cnoc1
InChIInChI=1S/C8H6O.6C7H16.C4H10N2.C4H5N.C4H4O.C3H4N2.C3H3NO.6C2H6/c1-2-4-8-7(3-1)5-6-9-8;6*1-4-5-6-7(2)3;1-2-4-6-5-3-1;4*1-2-4-5-3-1;6*1-2/h1-6H;6*7H,4-6H2,1-3H3;5-6H,1-4H2;1-5H;1-4H;1-3H,(H,4,5);1-3H;6*1-2H3
InChIKeySGMFTCZTJNBRCS-UHFFFAOYSA-N
XLogP28.84
TPSA120.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.23
LogP ≤ 528.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
The IUPAC name of 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole (CID 160828424) is 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole.
What is the SMILES notation for 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
The canonical SMILES for 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole is C1CCNNC1.CC.CC.CC.CC.CC.CC.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCCCC(C)C.c1cc[nH]c1.c1ccc2occc2c1.c1ccoc1.c1cn[nH]c1.c1cnoc1.
What is the InChIKey of 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
The InChIKey is SGMFTCZTJNBRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.6C7H16.C4H10N2.C4H5N.C4H4O.C3H4N2.C3H3NO.6C2H6/c1-2-4-8-7(3-1)5-6-9-8;6*1-4-5-6-7(2)3;1-2-4-6-5-3-1;4*1-2-4-5-3-1;6*1-2/h1-6H;6*7H,4-6H2,1-3H3;5-6H,1-4H2;1-5H;1-4H;1-3H,(H,4,5);1-3H;6*1-2H3.
What are the key properties of 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole?
1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole has a molecular weight of 1258.23 g/mol, XLogP of 28.84, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;diazinane;ethane;furan;hexakis(2-methylhexane);1,2-oxazole;1H-pyrazole;1H-pyrrole is sourced from PubChem (CID 160828424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).