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

C266H396F2N14O2S5 — CID 161390407

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

1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 161390407) has the molecular formula C266H396F2N14O2S5 and a molecular weight of 4020.52 g/mol. Its IUPAC name is 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 Name: 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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: 161390407
• Molecular Formula: C266H396F2N14O2S5
• Molecular Weight: 4020.52 g/mol
• Exact Mass: 4016.99
• IUPAC Name: 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
• SMILES: 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)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.CC(C)c1ccccc1.CF.CF.CN(C)C.CN(C)C.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1
• InChI: InChI=1S/2C13H14.C9H9N.C9H7N.11C9H12.C8H6S.2C7H8.C6H9NO.4C5H5N.C4H6N2.C4H4N2.4C4H4S.4C4H10.C3H7NO.2C3H9N.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;1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;11*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;4*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;4*1-2-4-5-3-1;4*1-4(2)3;1-3(5)4-2;2*1-4(2)3;14*1-2/h2*3-10H,1-2H3;2-7H,1H3;1-7H;11*3-8H,1-2H3;1-6H;2*2-6H,1H3;1-3H3;4*1-5H;2-4H,1H3;1-4H;4*1-4H;4*4H,1-3H3;1-2H3,(H,4,5);2*1-3H3;12*1-2H3;2*1H3
• InChIKey: VSXKEFDVWQRQTH-UHFFFAOYSA-N
• XLogP: 84.20
• TPSA: 174.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 289
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4020.52
LogP ≤ 5	84.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 161390407) is 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 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)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.CC(C)c1ccccc1.CF.CF.CN(C)C.CN(C)C.CNC(C)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1.

What is the InChIKey of 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 VSXKEFDVWQRQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14.C9H9N.C9H7N.11C9H12.C8H6S.2C7H8.C6H9NO.4C5H5N.C4H6N2.C4H4N2.4C4H4S.4C4H10.C3H7NO.2C3H9N.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;1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;11*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;4*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;4*1-2-4-5-3-1;4*1-4(2)3;1-3(5)4-2;2*1-4(2)3;14*1-2/h2*3-10H,1-2H3;2-7H,1H3;1-7H;11*3-8H,1-2H3;1-6H;2*2-6H,1H3;1-3H3;4*1-5H;2-4H,1H3;1-4H;4*1-4H;4*4H,1-3H3;1-2H3,(H,4,5);2*1-3H3;12*1-2H3;2*1H3.

What are the key properties of 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tetrakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?

1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 4020.52 g/mol, XLogP of 84.20, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophene;cumene;bis(N,N-dimethylmethanamine);ethane;fluoromethane;isoquinoline;N-methylacetamide;1-methylindole;tetrakis(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 161390407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).