1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one

C80H73BrN6O4S2 — CID 123452136

About 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one (PubChem CID 123452136) has the molecular formula C80H73BrN6O4S2 and a molecular weight of 1326.54 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one
• PubChem CID: 123452136
• Molecular Formula: C80H73BrN6O4S2
• Molecular Weight: 1326.54 g/mol
• Exact Mass: 1324.43
• IUPAC Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one
• SMILES: CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3[nH]c(C)c(C(O)CCC(=O)c4c(C)[nH]c(C(c5ccc(C(c6[nH]c(C)c(C(C)=O)c6C)c6csc7ccc(Br)cc67)[nH]5)c5cccc6ccccc56)c4C)c3C)c3csc4ccccc34)[nH]2)c2cccc3ccccc23)c1C
• InChI: InChI=1S/C80H73BrN6O4S2/c1-40-69(48(9)88)44(5)82-77(40)73(56-26-17-21-50-19-11-13-23-53(50)56)61-30-32-63(86-61)75(59-38-92-67-28-16-15-25-55(59)67)80-43(4)72(47(8)85-80)66(91)35-34-65(90)71-42(3)79(84-46(71)7)74(57-27-18-22-51-20-12-14-24-54(51)57)62-31-33-64(87-62)76(78-41(2)70(49(10)89)45(6)83-78)60-39-93-68-36-29-52(81)37-58(60)68/h11-33,36-39,66,73-76,82-87,91H,34-35H2,1-10H3
• InChIKey: MZTHTZOJDLYZAA-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 166.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.54
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one?

The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one (CID 123452136) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one.

What is the SMILES notation for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one?

The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one is CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3[nH]c(C)c(C(O)CCC(=O)c4c(C)[nH]c(C(c5ccc(C(c6[nH]c(C)c(C(C)=O)c6C)c6csc7ccc(Br)cc67)[nH]5)c5cccc6ccccc56)c4C)c3C)c3csc4ccccc34)[nH]2)c2cccc3ccccc23)c1C.

What is the InChIKey of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one?

The InChIKey is MZTHTZOJDLYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H73BrN6O4S2/c1-40-69(48(9)88)44(5)82-77(40)73(56-26-17-21-50-19-11-13-23-53(50)56)61-30-32-63(86-61)75(59-38-92-67-28-16-15-25-55(59)67)80-43(4)72(47(8)85-80)66(91)35-34-65(90)71-42(3)79(84-46(71)7)74(57-27-18-22-51-20-12-14-24-54(51)57)62-31-33-64(87-62)76(78-41(2)70(49(10)89)45(6)83-78)60-39-93-68-36-29-52(81)37-58(60)68/h11-33,36-39,66,73-76,82-87,91H,34-35H2,1-10H3.

What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one?

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one has a molecular weight of 1326.54 g/mol, XLogP of 20.44, 19 rotatable bonds, 7 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)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 123452136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).