benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

C298H488F2N14O3S8 — CID 160904146

IUPACbenzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.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)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.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CN(C)C.CNC(C)=O.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1
InChIInChI=1S/2C13H14.C9H7N.10C9H12.2C8H6S.2C7H8.C6H9NO.C6H6.4C5H5N.C4H6N2.C4H4N2.6C4H4S.6C4H10.2C3H7NO.2C3H9N.13C2H6.2CH3F.15CH4/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;10*1-8(2)9-6-4-3-5-7-9;2*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;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;6*1-2-4-5-3-1;6*1-4(2)3;2*1-3(5)4-2;2*1-4(2)3;15*1-2;;;;;;;;;;;;;;;/h2*3-10H,1-2H3;1-7H;10*3-8H,1-2H3;2*1-6H;2*2-6H,1H3;1-3H3;1-6H;4*1-5H;2-4H,1H3;1-4H;6*1-4H;6*4H,1-3H3;2*1-2H3,(H,4,5);2*1-3H3;13*1-2H3;2*1H3;15*1H4
InChIKeySPXAORSGCPRJLZ-UHFFFAOYSA-N
MW4609.81 g/mol
LogP100.94
Rot. Bonds12

About benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (PubChem CID 160904146) has the molecular formula C298H488F2N14O3S8 and a molecular weight of 4609.81 g/mol. Its IUPAC name is benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.

Molecular Properties

Compound Namebenzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
PubChem CID160904146
Molecular FormulaC298H488F2N14O3S8
Molecular Weight4609.81 g/mol
Exact Mass4605.62
IUPAC Namebenzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.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)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.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CN(C)C.CNC(C)=O.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1
InChIInChI=1S/2C13H14.C9H7N.10C9H12.2C8H6S.2C7H8.C6H9NO.C6H6.4C5H5N.C4H6N2.C4H4N2.6C4H4S.6C4H10.2C3H7NO.2C3H9N.13C2H6.2CH3F.15CH4/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;10*1-8(2)9-6-4-3-5-7-9;2*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;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;6*1-2-4-5-3-1;6*1-4(2)3;2*1-3(5)4-2;2*1-4(2)3;15*1-2;;;;;;;;;;;;;;;/h2*3-10H,1-2H3;1-7H;10*3-8H,1-2H3;2*1-6H;2*2-6H,1H3;1-3H3;1-6H;4*1-5H;2-4H,1H3;1-4H;6*1-4H;6*4H,1-3H3;2*1-2H3,(H,4,5);2*1-3H3;13*1-2H3;2*1H3;15*1H4
InChIKeySPXAORSGCPRJLZ-UHFFFAOYSA-N
XLogP100.94
TPSA198.76 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms325
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004609.81
LogP ≤ 5100.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The IUPAC name of benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (CID 160904146) is benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.
What is the SMILES notation for benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The canonical SMILES for benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.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)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.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CN(C)C.CNC(C)=O.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1.
What is the InChIKey of benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The InChIKey is SPXAORSGCPRJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14.C9H7N.10C9H12.2C8H6S.2C7H8.C6H9NO.C6H6.4C5H5N.C4H6N2.C4H4N2.6C4H4S.6C4H10.2C3H7NO.2C3H9N.13C2H6.2CH3F.15CH4/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;10*1-8(2)9-6-4-3-5-7-9;2*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;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;6*1-2-4-5-3-1;6*1-4(2)3;2*1-3(5)4-2;2*1-4(2)3;15*1-2;;;;;;;;;;;;;;;/h2*3-10H,1-2H3;1-7H;10*3-8H,1-2H3;2*1-6H;2*2-6H,1H3;1-3H3;1-6H;4*1-5H;2-4H,1H3;1-4H;6*1-4H;6*4H,1-3H3;2*1-2H3,(H,4,5);2*1-3H3;13*1-2H3;2*1H3;15*1H4.
What are the key properties of benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole has a molecular weight of 4609.81 g/mol, XLogP of 100.94, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1-benzothiophene);cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;methane;bis(N-methylacetamide);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is sourced from PubChem (CID 160904146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).