acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate

C195H314N14O26S12 — CID 161200468

About acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate

acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate (PubChem CID 161200468) has the molecular formula C195H314N14O26S12 and a molecular weight of 3655.53 g/mol. Its IUPAC name is acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate
• PubChem CID: 161200468
• Molecular Formula: C195H314N14O26S12
• Molecular Weight: 3655.53 g/mol
• Exact Mass: 3652.03
• IUPAC Name: acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate
• SMILES: CC#N.CC#N.CC(=O)O.CC(=O)O.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)(C)c1csc(C(=O)O)n1.CC(C)(C)c1cscn1.CC(C)c1nc(C(C)(C)C)cs1.CC(C)c1ncc(C(C)(C)C)s1.CNC(C)=O.CNC(C)=O.COC(=O)c1nc(C(C)(C)C)cs1.COC(=O)c1ncc(C(C)(C)C)s1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.Cn1cccc1C(C)(C)C
• InChI: InChI=1S/2C10H17NS.2C9H13NO2S.C9H15N.C8H11NO2S.3C8H13N.4C8H12O.6C8H12S.C7H11NS.2C3H7NO.5C3H6O2.2C2H3N.2C2H4O2/c1-7(2)9-11-8(6-12-9)10(3,4)5;1-7(2)9-11-6-8(12-9)10(3,4)5;1-9(2,3)6-5-13-7(10-6)8(11)12-4;1-9(2,3)6-5-10-7(13-6)8(11)12-4;1-9(2,3)8-6-5-7-10(8)4;1-8(2,3)5-4-12-6(9-5)7(10)11;7*1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-9-5-8-6;2*1-3(5)4-2;5*1-3(4)5-2;2*1-2-3;2*1-2(3)4/h2*6-7H,1-5H3;2*5H,1-4H3;5-7H,1-4H3;4H,1-3H3,(H,10,11);3*4-6,9H,1-3H3;10*4-6H,1-3H3;4-5H,1-3H3;2*1-2H3,(H,4,5);5*1-2H3;2*1H3;2*1H3,(H,3,4)
• InChIKey: KZETXPHTIBKNHP-UHFFFAOYSA-N
• XLogP: 55.65
• TPSA: 583.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 5
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3655.53
LogP ≤ 5	55.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate?

The IUPAC name of acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate (CID 161200468) is acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate.

What is the SMILES notation for acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate?

The canonical SMILES for acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate is CC#N.CC#N.CC(=O)O.CC(=O)O.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)(C)c1csc(C(=O)O)n1.CC(C)(C)c1cscn1.CC(C)c1nc(C(C)(C)C)cs1.CC(C)c1ncc(C(C)(C)C)s1.CNC(C)=O.CNC(C)=O.COC(=O)c1nc(C(C)(C)C)cs1.COC(=O)c1ncc(C(C)(C)C)s1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.Cn1cccc1C(C)(C)C.

What is the InChIKey of acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate?

The InChIKey is KZETXPHTIBKNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H17NS.2C9H13NO2S.C9H15N.C8H11NO2S.3C8H13N.4C8H12O.6C8H12S.C7H11NS.2C3H7NO.5C3H6O2.2C2H3N.2C2H4O2/c1-7(2)9-11-8(6-12-9)10(3,4)5;1-7(2)9-11-6-8(12-9)10(3,4)5;1-9(2,3)6-5-13-7(10-6)8(11)12-4;1-9(2,3)6-5-10-7(13-6)8(11)12-4;1-9(2,3)8-6-5-7-10(8)4;1-8(2,3)5-4-12-6(9-5)7(10)11;7*1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;5*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-9-5-8-6;2*1-3(5)4-2;5*1-3(4)5-2;2*1-2-3;2*1-2(3)4/h2*6-7H,1-5H3;2*5H,1-4H3;5-7H,1-4H3;4H,1-3H3,(H,10,11);3*4-6,9H,1-3H3;10*4-6H,1-3H3;4-5H,1-3H3;2*1-2H3,(H,4,5);5*1-2H3;2*1H3;2*1H3,(H,3,4).

What are the key properties of acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate?

acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate has a molecular weight of 3655.53 g/mol, XLogP of 55.65, 5 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis(acetonitrile);tetrakis(2-tert-butylfuran);2-tert-butyl-1-methylpyrrole;4-tert-butyl-2-propan-2-yl-1,3-thiazole;5-tert-butyl-2-propan-2-yl-1,3-thiazole;tris(2-tert-butyl-1H-pyrrole);4-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole-2-carboxylic acid;pentakis(2-tert-butylthiophene);3-tert-butylthiophene;bis(N-methylacetamide);methyl acetate;methyl 4-tert-butyl-1,3-thiazole-2-carboxylate;methyl 5-tert-butyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 161200468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).