benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

C264H405F2N13O4S8 — CID 157341601

IUPACbenzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESCC.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)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1
InChIInChI=1S/2C13H14.C9H7N.8C9H12.C8H6S.2C7H8.C6H9NO.C6H6.5C5H5N.C4H6N2.7C4H4S.7C4H10.3C3H7NO.C3H9N.12C2H6.2CH3F/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-2-4-9-7-10-6-5-8(9)3-1;8*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;2*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;6*1-2-4-6-5-3-1;1-6-4-2-3-5-6;7*1-2-4-5-3-1;7*1-4(2)3;3*1-3(5)4-2;1-4(2)3;14*1-2/h2*3-10H,1-2H3;1-7H;8*3-8H,1-2H3;1-6H;2*2-6H,1H3;1-3H3;1-6H;5*1-5H;2-4H,1H3;7*1-4H;7*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;12*1-2H3;2*1H3
InChIKeyBGLQGTUAGXDGDE-UHFFFAOYSA-N
MW4119.76 g/mol
LogP85.44
Rot. Bonds10

About benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (PubChem CID 157341601) has the molecular formula C264H405F2N13O4S8 and a molecular weight of 4119.76 g/mol. Its IUPAC name is benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.

Molecular Properties

Compound Namebenzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
PubChem CID157341601
Molecular FormulaC264H405F2N13O4S8
Molecular Weight4119.76 g/mol
Exact Mass4115.96
IUPAC Namebenzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESCC.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)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1
InChIInChI=1S/2C13H14.C9H7N.8C9H12.C8H6S.2C7H8.C6H9NO.C6H6.5C5H5N.C4H6N2.7C4H4S.7C4H10.3C3H7NO.C3H9N.12C2H6.2CH3F/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-2-4-9-7-10-6-5-8(9)3-1;8*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;2*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;6*1-2-4-6-5-3-1;1-6-4-2-3-5-6;7*1-2-4-5-3-1;7*1-4(2)3;3*1-3(5)4-2;1-4(2)3;14*1-2/h2*3-10H,1-2H3;1-7H;8*3-8H,1-2H3;1-6H;2*2-6H,1H3;1-3H3;1-6H;5*1-5H;2-4H,1H3;7*1-4H;7*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;12*1-2H3;2*1H3
InChIKeyBGLQGTUAGXDGDE-UHFFFAOYSA-N
XLogP85.44
TPSA211.73 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms291
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004119.76
LogP ≤ 585.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The IUPAC name of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (CID 157341601) is benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.
What is the SMILES notation for benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The canonical SMILES for benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is 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)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.
What is the InChIKey of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The InChIKey is BGLQGTUAGXDGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14.C9H7N.8C9H12.C8H6S.2C7H8.C6H9NO.C6H6.5C5H5N.C4H6N2.7C4H4S.7C4H10.3C3H7NO.C3H9N.12C2H6.2CH3F/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-2-4-9-7-10-6-5-8(9)3-1;8*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;2*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;6*1-2-4-6-5-3-1;1-6-4-2-3-5-6;7*1-2-4-5-3-1;7*1-4(2)3;3*1-3(5)4-2;1-4(2)3;14*1-2/h2*3-10H,1-2H3;1-7H;8*3-8H,1-2H3;1-6H;2*2-6H,1H3;1-3H3;1-6H;5*1-5H;2-4H,1H3;7*1-4H;7*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;12*1-2H3;2*1H3.
What are the key properties of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole has a molecular weight of 4119.76 g/mol, XLogP of 85.44, 10 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is sourced from PubChem (CID 157341601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).