cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene

C119H256N12OS2 — CID 167585794

IUPACcumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.Cn1cccc1.Cn1ccccc1=O.Cn1cccn1.Cn1cccn1.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cncnc1.c1cscn1
InChIInChI=1S/C9H12.C6H7NO.C5H7N.C5H5N.2C4H6N2.C4H4N2.C4H4S.9C4H10.C3H4N2.C3H3NS.18C2H6/c1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6(7)8;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-5-4-6-3-1;1-2-4-5-3-1;9*1-4(2)3;2*1-2-5-3-4-1;18*1-2/h3-8H,1-2H3;2-5H,1H3;2-5H,1H3;1-5H;2*2-4H,1H3;1-4H;1-4H;9*4H,1-3H3;1-3H,(H,4,5);1-3H;18*1-2H3
InChIKeyHTZOQEXYKISNFW-UHFFFAOYSA-N
MW1935.57 g/mol
LogP43.35
Rot. Bonds1

About cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene

cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene (PubChem CID 167585794) has the molecular formula C119H256N12OS2 and a molecular weight of 1935.57 g/mol. Its IUPAC name is cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene.

Molecular Properties

Compound Namecumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene
PubChem CID167585794
Molecular FormulaC119H256N12OS2
Molecular Weight1935.57 g/mol
Exact Mass1933.98
IUPAC Namecumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.Cn1cccc1.Cn1ccccc1=O.Cn1cccn1.Cn1cccn1.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cncnc1.c1cscn1
InChIInChI=1S/C9H12.C6H7NO.C5H7N.C5H5N.2C4H6N2.C4H4N2.C4H4S.9C4H10.C3H4N2.C3H3NS.18C2H6/c1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6(7)8;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-5-4-6-3-1;1-2-4-5-3-1;9*1-4(2)3;2*1-2-5-3-4-1;18*1-2/h3-8H,1-2H3;2-5H,1H3;2-5H,1H3;1-5H;2*2-4H,1H3;1-4H;1-4H;9*4H,1-3H3;1-3H,(H,4,5);1-3H;18*1-2H3
InChIKeyHTZOQEXYKISNFW-UHFFFAOYSA-N
XLogP43.35
TPSA142.81 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.57
LogP ≤ 543.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene?
The IUPAC name of cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene (CID 167585794) is cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene.
What is the SMILES notation for cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene?
The canonical SMILES for cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.Cn1cccc1.Cn1ccccc1=O.Cn1cccn1.Cn1cccn1.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cncnc1.c1cscn1.
What is the InChIKey of cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene?
The InChIKey is HTZOQEXYKISNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C6H7NO.C5H7N.C5H5N.2C4H6N2.C4H4N2.C4H4S.9C4H10.C3H4N2.C3H3NS.18C2H6/c1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6(7)8;1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-5-4-6-3-1;1-2-4-5-3-1;9*1-4(2)3;2*1-2-5-3-4-1;18*1-2/h3-8H,1-2H3;2-5H,1H3;2-5H,1H3;1-5H;2*2-4H,1H3;1-4H;1-4H;9*4H,1-3H3;1-3H,(H,4,5);1-3H;18*1-2H3.
What are the key properties of cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene?
cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene has a molecular weight of 1935.57 g/mol, XLogP of 43.35, 1 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;1H-imidazole;nonakis(2-methylpropane);bis(1-methylpyrazole);1-methylpyridin-2-one;1-methylpyrrole;pyridine;pyrimidine;1,3-thiazole;thiophene is sourced from PubChem (CID 167585794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).