1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole

C46H91N9 — CID 158180543

IUPAC1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole
SMILESC.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]n1
InChIInChI=1S/4C4H5N.6C4H10.C3H4N2.C2H3N3.CH4/c4*1-2-4-5-3-1;6*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;/h2*1,3-4H,2H2;1-3H,4H2;1-5H;6*4H,1-3H3;1-3H,(H,4,5);1-2H,(H,3,4,5);1H4
InChIKeyFYNLBQFMLXLQDV-UHFFFAOYSA-N
MW770.30 g/mol
LogP14.42
Rot. Bonds

About 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole

1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole (PubChem CID 158180543) has the molecular formula C46H91N9 and a molecular weight of 770.30 g/mol. Its IUPAC name is 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole.

Molecular Properties

Compound Name1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole
PubChem CID158180543
Molecular FormulaC46H91N9
Molecular Weight770.30 g/mol
Exact Mass769.74
IUPAC Name1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole
SMILESC.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]n1
InChIInChI=1S/4C4H5N.6C4H10.C3H4N2.C2H3N3.CH4/c4*1-2-4-5-3-1;6*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;/h2*1,3-4H,2H2;1-3H,4H2;1-5H;6*4H,1-3H3;1-3H,(H,4,5);1-2H,(H,3,4,5);1H4
InChIKeyFYNLBQFMLXLQDV-UHFFFAOYSA-N
XLogP14.42
TPSA123.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.30
LogP ≤ 514.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
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1-Propan-2-yl-4,5-dihydroimidazole;3-propan-2-yl-1,2-dihydroimidazole;1-propan-2-yl-2,3-dihydropyrrole;1-propan-2-yl-2,5-dihydropyrrole;1-propan-2-ylimidazole;1-propan-2-ylimidazolidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine
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CID 158943218

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole?
The IUPAC name of 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole (CID 158180543) is 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole.
What is the SMILES notation for 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole?
The canonical SMILES for 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole is C.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]n1.
What is the InChIKey of 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole?
The InChIKey is FYNLBQFMLXLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H5N.6C4H10.C3H4N2.C2H3N3.CH4/c4*1-2-4-5-3-1;6*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;/h2*1,3-4H,2H2;1-3H,4H2;1-5H;6*4H,1-3H3;1-3H,(H,4,5);1-2H,(H,3,4,5);1H4.
What are the key properties of 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole?
1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole has a molecular weight of 770.30 g/mol, XLogP of 14.42, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;methane;hexakis(2-methylpropane);1H-pyrrole;2H-pyrrole;bis(3H-pyrrole);2H-triazole is sourced from PubChem (CID 158180543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).