chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene

C198H327Cl2F2N23O3S3 — CID 158068075

IUPACchloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
SMILESCC.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.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CCl.CCl.CF.CF.[C-]#[N+]C.[C-]#[N+]C.c1c[nH]cn1.c1cc[nH]c1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/5C9H12.6C8H11N.3C7H10N2.C4H5N.C4H4O.C4H4S.9C4H10.2C3H4N2.2C3H3NO.2C3H3NS.2C2H3N.5C2H6.2CH3Cl.2CH3F/c5*1-8(2)9-6-4-3-5-7-9;6*1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;3*1-2-4-5-3-1;9*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2;9*1-2/h5*3-8H,1-2H3;6*3-7H,1-2H3;3*3-6H,1-2H3;1-5H;2*1-4H;9*4H,1-3H3;2*1-3H,(H,4,5);4*1-3H;2*1H3;5*1-2H3;4*1H3
InChIKeyFLMCYCYYPCGTNW-UHFFFAOYSA-N
MW3283.05 g/mol
LogP64.62
Rot. Bonds14

About chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene

chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 158068075) has the molecular formula C198H327Cl2F2N23O3S3 and a molecular weight of 3283.05 g/mol. Its IUPAC name is chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Namechloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
PubChem CID158068075
Molecular FormulaC198H327Cl2F2N23O3S3
Molecular Weight3283.05 g/mol
Exact Mass3279.46
IUPAC Namechloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
SMILESCC.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.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CCl.CCl.CF.CF.[C-]#[N+]C.[C-]#[N+]C.c1c[nH]cn1.c1cc[nH]c1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/5C9H12.6C8H11N.3C7H10N2.C4H5N.C4H4O.C4H4S.9C4H10.2C3H4N2.2C3H3NO.2C3H3NS.2C2H3N.5C2H6.2CH3Cl.2CH3F/c5*1-8(2)9-6-4-3-5-7-9;6*1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;3*1-2-4-5-3-1;9*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2;9*1-2/h5*3-8H,1-2H3;6*3-7H,1-2H3;3*3-6H,1-2H3;1-5H;2*1-4H;9*4H,1-3H3;2*1-3H,(H,4,5);4*1-3H;2*1H3;5*1-2H3;4*1H3
InChIKeyFLMCYCYYPCGTNW-UHFFFAOYSA-N
XLogP64.62
TPSA327.53 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms231
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003283.05
LogP ≤ 564.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The IUPAC name of chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene (CID 158068075) is chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene.
What is the SMILES notation for chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The canonical SMILES for chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene is 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.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CCl.CCl.CF.CF.[C-]#[N+]C.[C-]#[N+]C.c1c[nH]cn1.c1cc[nH]c1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.
What is the InChIKey of chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The InChIKey is FLMCYCYYPCGTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/5C9H12.6C8H11N.3C7H10N2.C4H5N.C4H4O.C4H4S.9C4H10.2C3H4N2.2C3H3NO.2C3H3NS.2C2H3N.5C2H6.2CH3Cl.2CH3F/c5*1-8(2)9-6-4-3-5-7-9;6*1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;3*1-2-4-5-3-1;9*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2;9*1-2/h5*3-8H,1-2H3;6*3-7H,1-2H3;3*3-6H,1-2H3;1-5H;2*1-4H;9*4H,1-3H3;2*1-3H,(H,4,5);4*1-3H;2*1H3;5*1-2H3;4*1H3.
What are the key properties of chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 3283.05 g/mol, XLogP of 64.62, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;cumene;ethane;fluoromethane;furan;1H-imidazole;isocyanomethane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;hexakis(2-propan-2-ylpyridine);5-propan-2-ylpyrimidine;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 158068075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).