acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc

C190H176N28O16S8Zn4-4 — CID 157162186

About acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc

acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc (PubChem CID 157162186) has the molecular formula C190H176N28O16S8Zn4-4 and a molecular weight of 3625.77 g/mol. Its IUPAC name is acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc.

Molecular Properties

• Compound Name: acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc
• PubChem CID: 157162186
• Molecular Formula: C190H176N28O16S8Zn4-4
• Molecular Weight: 3625.77 g/mol
• Exact Mass: 3616.88
• IUPAC Name: acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)C(=O)NC1=NC(=Nc2[n-]c(NC(=O)C(C)(C)C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.CC(C)(C)C(=O)NC1=NC(=Nc2[n-]c(NC(=O)C(C)(C)C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.CCC(C)(C)C(=O)NC1=NC(=Nc2[n-]c(NC(=O)C(C)(C)CC)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.O=C(NC1=NC(=Nc2[n-]c(NC(=O)C3CCCCC3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)C1CCCCC1.[Zn].[Zn].[Zn].[Zn]
• InChI: InChI=1S/C48H43N7O2S2.C46H43N7O2S2.2C44H39N7O2S2.4C2H4O2.4Zn/c56-45(31-21-9-3-10-22-31)54-43-39(47-49-33-25-13-15-27-35(33)58-47)37(29-17-5-1-6-18-29)41(52-43)51-42-38(30-19-7-2-8-20-30)40(48-50-34-26-14-16-28-36(34)59-48)44(53-42)55-46(57)32-23-11-4-12-24-32;1-7-45(3,4)43(54)52-39-35(41-47-29-23-15-17-25-31(29)56-41)33(27-19-11-9-12-20-27)37(50-39)49-38-34(28-21-13-10-14-22-28)36(40(51-38)53-44(55)46(5,6)8-2)42-48-30-24-16-18-26-32(30)57-42;2*1-43(2,3)41(52)50-37-33(39-45-27-21-13-15-23-29(27)54-39)31(25-17-9-7-10-18-25)35(48-37)47-36-32(26-19-11-8-12-20-26)34(38(49-36)51-42(53)44(4,5)6)40-46-28-22-14-16-24-30(28)55-40;4*1-2(3)4;;;;/h1-2,5-8,13-20,25-28,31-32H,3-4,9-12,21-24H2,(H3,49,50,51,52,53,54,55,56,57);9-26H,7-8H2,1-6H3,(H3,47,48,49,50,51,52,53,54,55);2*7-24H,1-6H3,(H3,45,46,47,48,49,50,51,52,53);4*1H3,(H,3,4);;;;/p-4
• InChIKey: ZBCPBAOSCRVKPZ-UHFFFAOYSA-J
• XLogP: 43.79
• TPSA: 640.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3625.77
LogP ≤ 5	43.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc?

The IUPAC name of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc (CID 157162186) is acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc.

What is the SMILES notation for acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc?

The canonical SMILES for acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(C)(C)C(=O)NC1=NC(=Nc2[n-]c(NC(=O)C(C)(C)C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.CC(C)(C)C(=O)NC1=NC(=Nc2[n-]c(NC(=O)C(C)(C)C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.CCC(C)(C)C(=O)NC1=NC(=Nc2[n-]c(NC(=O)C(C)(C)CC)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.O=C(NC1=NC(=Nc2[n-]c(NC(=O)C3CCCCC3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)C1CCCCC1.[Zn].[Zn].[Zn].[Zn].

What is the InChIKey of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc?

The InChIKey is ZBCPBAOSCRVKPZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C48H43N7O2S2.C46H43N7O2S2.2C44H39N7O2S2.4C2H4O2.4Zn/c56-45(31-21-9-3-10-22-31)54-43-39(47-49-33-25-13-15-27-35(33)58-47)37(29-17-5-1-6-18-29)41(52-43)51-42-38(30-19-7-2-8-20-30)40(48-50-34-26-14-16-28-36(34)59-48)44(53-42)55-46(57)32-23-11-4-12-24-32;1-7-45(3,4)43(54)52-39-35(41-47-29-23-15-17-25-31(29)56-41)33(27-19-11-9-12-20-27)37(50-39)49-38-34(28-21-13-10-14-22-28)36(40(51-38)53-44(55)46(5,6)8-2)42-48-30-24-16-18-26-32(30)57-42;2*1-43(2,3)41(52)50-37-33(39-45-27-21-13-15-23-29(27)54-39)31(25-17-9-7-10-18-25)35(48-37)47-36-32(26-19-11-8-12-20-26)34(38(49-36)51-42(53)44(4,5)6)40-46-28-22-14-16-24-30(28)55-40;4*1-2(3)4;;;;/h1-2,5-8,13-20,25-28,31-32H,3-4,9-12,21-24H2,(H3,49,50,51,52,53,54,55,56,57);9-26H,7-8H2,1-6H3,(H3,47,48,49,50,51,52,53,54,55);2*7-24H,1-6H3,(H3,45,46,47,48,49,50,51,52,53);4*1H3,(H,3,4);;;;/p-4.

What are the key properties of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc?

acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc has a molecular weight of 3625.77 g/mol, XLogP of 43.79, 30 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(cyclohexanecarbonylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]cyclohexanecarboxamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylbutanamide;bis(N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylpropanoylamino)-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-2,2-dimethylpropanamide);zinc is sourced from PubChem (CID 157162186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).