tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)

C231H240N18O30S6 — CID 157346958

About tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)

tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one) (PubChem CID 157346958) has the molecular formula C231H240N18O30S6 and a molecular weight of 3940.96 g/mol. Its IUPAC name is tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one).

Molecular Properties

• Compound Name: tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)
• PubChem CID: 157346958
• Molecular Formula: C231H240N18O30S6
• Molecular Weight: 3940.96 g/mol
• Exact Mass: 3937.61
• IUPAC Name: tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)
• SMILES: COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1
• InChI: InChI=1S/3C39H41N3O5S.3C38H39N3O5S/c3*1-26-20-31(23-36(45-5)28(26)3)33(43)13-10-29-11-14-35(44-4)37(22-29)47-25-42-18-16-41(17-19-42)24-46-34-15-12-30(21-27(34)2)39-40-32-8-6-7-9-38(32)48-39;3*1-26-21-30(23-35(44-4)27(26)2)33(42)15-9-28-10-16-34(43-3)36(22-28)46-25-41-19-17-40(18-20-41)24-45-31-13-11-29(12-14-31)38-39-32-7-5-6-8-37(32)47-38/h3*6-15,20-23H,16-19,24-25H2,1-5H3;3*5-16,21-23H,17-20,24-25H2,1-4H3/b3*13-10+;3*15-9+
• InChIKey: BHBVKOUSZFRXNZ-JUKDYVLDSA-N
• XLogP: 45.83
• TPSA: 440.16 Ų
• H-Bond Acceptors: 54
• Rotatable Bonds: 72
• Heavy Atoms: 285
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3940.96
LogP ≤ 5	45.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)?

The IUPAC name of tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one) (CID 157346958) is tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one).

What is the SMILES notation for tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)?

The canonical SMILES for tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one) is COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.COc1ccc(/C=C/C(=O)c2cc(C)c(C)c(OC)c2)cc1OCN1CCN(COc2ccc(-c3nc4ccccc4s3)cc2C)CC1.

What is the InChIKey of tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)?

The InChIKey is BHBVKOUSZFRXNZ-JUKDYVLDSA-N. The full InChI is InChI=1S/3C39H41N3O5S.3C38H39N3O5S/c3*1-26-20-31(23-36(45-5)28(26)3)33(43)13-10-29-11-14-35(44-4)37(22-29)47-25-42-18-16-41(17-19-42)24-46-34-15-12-30(21-27(34)2)39-40-32-8-6-7-9-38(32)48-39;3*1-26-21-30(23-35(44-4)27(26)2)33(42)15-9-28-10-16-34(43-3)36(22-28)46-25-41-19-17-40(18-20-41)24-45-31-13-11-29(12-14-31)38-39-32-7-5-6-8-37(32)47-38/h3*6-15,20-23H,16-19,24-25H2,1-5H3;3*5-16,21-23H,17-20,24-25H2,1-4H3/b3*13-10+;3*15-9+.

What are the key properties of tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one)?

tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one) has a molecular weight of 3940.96 g/mol, XLogP of 45.83, 72 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)-2-methylphenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one);tris((E)-3-[3-[[4-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]piperazin-1-yl]methoxy]-4-methoxyphenyl]-1-(3-methoxy-4,5-dimethylphenyl)prop-2-en-1-one) is sourced from PubChem (CID 157346958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).