1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione

C71H65FN6O4S2 — CID 123799312

About 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione (PubChem CID 123799312) has the molecular formula C71H65FN6O4S2 and a molecular weight of 1149.47 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione
• PubChem CID: 123799312
• Molecular Formula: C71H65FN6O4S2
• Molecular Weight: 1149.47 g/mol
• Exact Mass: 1148.45
• IUPAC Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione
• SMILES: CC(=O)c1c(C)[nH]c(C(c2ccccc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(=O)CC(=O)c4c(C)[nH]c(C(c5ccc(F)cc5)c5ccc(C(c6cc7ccccc7s6)c6[nH]c(C)c(C(C)=O)c6C)[nH]5)c4C)c3C)[nH]2)c1C
• InChI: InChI=1S/C71H65FN6O4S2/c1-35-60(43(9)79)39(5)73-68(35)64(45-18-12-11-13-19-45)50-28-30-53(77-50)67(59-33-48-21-15-17-23-57(48)84-59)71-38(4)63(42(8)76-71)55(82)34-54(81)62-37(3)69(75-41(62)7)65(46-24-26-49(72)27-25-46)51-29-31-52(78-51)66(58-32-47-20-14-16-22-56(47)83-58)70-36(2)61(44(10)80)40(6)74-70/h11-33,64-67,73-78H,34H2,1-10H3
• InChIKey: JCZDZIZUXBOSJE-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 163.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.47
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione?

The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione (CID 123799312) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione.

What is the SMILES notation for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione?

The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione is CC(=O)c1c(C)[nH]c(C(c2ccccc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(=O)CC(=O)c4c(C)[nH]c(C(c5ccc(F)cc5)c5ccc(C(c6cc7ccccc7s6)c6[nH]c(C)c(C(C)=O)c6C)[nH]5)c4C)c3C)[nH]2)c1C.

What is the InChIKey of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione?

The InChIKey is JCZDZIZUXBOSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H65FN6O4S2/c1-35-60(43(9)79)39(5)73-68(35)64(45-18-12-11-13-19-45)50-28-30-53(77-50)67(59-33-48-21-15-17-23-57(48)84-59)71-38(4)63(42(8)76-71)55(82)34-54(81)62-37(3)69(75-41(62)7)65(46-24-26-49(72)27-25-46)51-29-31-52(78-51)66(58-32-47-20-14-16-22-56(47)83-58)70-36(2)61(44(10)80)40(6)74-70/h11-33,64-67,73-78H,34H2,1-10H3.

What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione?

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione has a molecular weight of 1149.47 g/mol, XLogP of 17.27, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propane-1,3-dione is sourced from PubChem (CID 123799312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).