benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine

C64H130N6O — CID 160817188

IUPACbenzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)C.CC(C)C.Cn1cccn1.c1ccccc1.c1ccncc1.c1cncnc1.c1cnoc1
InChIInChI=1S/C7H14.C6H6.C5H5N.3C5H12.C4H6N2.C4H4N2.2C4H10.C3H3NO.6C2H6/c1-7(2,3)6-4-5-6;2*1-2-4-6-5-3-1;3*1-5(2,3)4;1-6-4-2-3-5-6;1-2-5-4-6-3-1;2*1-4(2)3;1-2-4-5-3-1;6*1-2/h6H,4-5H2,1-3H3;1-6H;1-5H;3*1-4H3;2-4H,1H3;1-4H;2*4H,1-3H3;1-3H;6*1-2H3
InChIKeySFBACEGIPXPRIS-UHFFFAOYSA-N
MW999.78 g/mol
LogP22.42
Rot. Bonds

About benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine

benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine (PubChem CID 160817188) has the molecular formula C64H130N6O and a molecular weight of 999.78 g/mol. Its IUPAC name is benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine.

Molecular Properties

Compound Namebenzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine
PubChem CID160817188
Molecular FormulaC64H130N6O
Molecular Weight999.78 g/mol
Exact Mass999.03
IUPAC Namebenzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)C.CC(C)C.Cn1cccn1.c1ccccc1.c1ccncc1.c1cncnc1.c1cnoc1
InChIInChI=1S/C7H14.C6H6.C5H5N.3C5H12.C4H6N2.C4H4N2.2C4H10.C3H3NO.6C2H6/c1-7(2,3)6-4-5-6;2*1-2-4-6-5-3-1;3*1-5(2,3)4;1-6-4-2-3-5-6;1-2-5-4-6-3-1;2*1-4(2)3;1-2-4-5-3-1;6*1-2/h6H,4-5H2,1-3H3;1-6H;1-5H;3*1-4H3;2-4H,1H3;1-4H;2*4H,1-3H3;1-3H;6*1-2H3
InChIKeySFBACEGIPXPRIS-UHFFFAOYSA-N
XLogP22.42
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.78
LogP ≤ 522.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole
CID 160715957
1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole
CID 161178132
1,3-Dimethyl-1,2,4-triazole;ethane;1-methylpyrazole;1,2-oxazole;pyridine
CID 161492204
1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole
CID 161982603

Frequently Asked Questions

What is the IUPAC name of benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine?
The IUPAC name of benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine (CID 160817188) is benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine.
What is the SMILES notation for benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine?
The canonical SMILES for benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine is CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)C.CC(C)C.Cn1cccn1.c1ccccc1.c1ccncc1.c1cncnc1.c1cnoc1.
What is the InChIKey of benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine?
The InChIKey is SFBACEGIPXPRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H6.C5H5N.3C5H12.C4H6N2.C4H4N2.2C4H10.C3H3NO.6C2H6/c1-7(2,3)6-4-5-6;2*1-2-4-6-5-3-1;3*1-5(2,3)4;1-6-4-2-3-5-6;1-2-5-4-6-3-1;2*1-4(2)3;1-2-4-5-3-1;6*1-2/h6H,4-5H2,1-3H3;1-6H;1-5H;3*1-4H3;2-4H,1H3;1-4H;2*4H,1-3H3;1-3H;6*1-2H3.
What are the key properties of benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine?
benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine has a molecular weight of 999.78 g/mol, XLogP of 22.42, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butylcyclopropane;tris(2,2-dimethylpropane);ethane;bis(2-methylpropane);1-methylpyrazole;1,2-oxazole;pyridine;pyrimidine is sourced from PubChem (CID 160817188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).