2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole

C78H127N13O2 — CID 160896616

IUPAC2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole
SMILESCC(C)(C)C1C=CC(=O)O1.CC1=NC(C(C)(C)C)=CC1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1ccnc(C(C)(C)C)n1.Cc1ncc(C(C)(C)C)[nH]1.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/3C9H14N2.3C9H15N.2C8H14N2.C8H12O2/c1-7-5-8(9(2,3)4)11-6-10-7;1-7-10-6-5-8(11-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;2*1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-6-9-5-7(10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6-4-5-7(9)10-6/h3*5-6H,1-4H3;2*5H,6H2,1-4H3;6H,5H2,1-4H3;2*5H,1-4H3,(H,9,10);4-6H,1-3H3
InChIKeySOYOEDRROYQTLM-UHFFFAOYSA-N
MW1278.96 g/mol
LogP19.44
Rot. Bonds

About 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole

2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole (PubChem CID 160896616) has the molecular formula C78H127N13O2 and a molecular weight of 1278.96 g/mol. Its IUPAC name is 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole
PubChem CID160896616
Molecular FormulaC78H127N13O2
Molecular Weight1278.96 g/mol
Exact Mass1278.02
IUPAC Name2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole
SMILESCC(C)(C)C1C=CC(=O)O1.CC1=NC(C(C)(C)C)=CC1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1ccnc(C(C)(C)C)n1.Cc1ncc(C(C)(C)C)[nH]1.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/3C9H14N2.3C9H15N.2C8H14N2.C8H12O2/c1-7-5-8(9(2,3)4)11-6-10-7;1-7-10-6-5-8(11-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;2*1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-6-9-5-7(10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6-4-5-7(9)10-6/h3*5-6H,1-4H3;2*5H,6H2,1-4H3;6H,5H2,1-4H3;2*5H,1-4H3,(H,9,10);4-6H,1-3H3
InChIKeySOYOEDRROYQTLM-UHFFFAOYSA-N
XLogP19.44
TPSA198.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.96
LogP ≤ 519.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole?
The IUPAC name of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole (CID 160896616) is 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole is CC(C)(C)C1C=CC(=O)O1.CC1=NC(C(C)(C)C)=CC1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1ccnc(C(C)(C)C)n1.Cc1ncc(C(C)(C)C)[nH]1.Cc1nccc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole?
The InChIKey is SOYOEDRROYQTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H14N2.3C9H15N.2C8H14N2.C8H12O2/c1-7-5-8(9(2,3)4)11-6-10-7;1-7-10-6-5-8(11-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;2*1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-6-9-5-7(10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6-4-5-7(9)10-6/h3*5-6H,1-4H3;2*5H,6H2,1-4H3;6H,5H2,1-4H3;2*5H,1-4H3,(H,9,10);4-6H,1-3H3.
What are the key properties of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole?
2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole has a molecular weight of 1278.96 g/mol, XLogP of 19.44, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole);5-tert-butyl-2-methyl-3H-pyrrole is sourced from PubChem (CID 160896616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).