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

C80H72N6O4S2 — CID 123638599

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

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (PubChem CID 123638599) has the molecular formula C80H72N6O4S2 and a molecular weight of 1245.63 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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
• PubChem CID: 123638599
• Molecular Formula: C80H72N6O4S2
• Molecular Weight: 1245.63 g/mol
• Exact Mass: 1244.51
• IUPAC Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
• SMILES: CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)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)c6cccc7ccccc67)[nH]5)c5cccc6ccccc56)c4C)c3C)[nH]2)c2cc3ccccc3s2)c1C
• InChI: InChI=1S/C80H72N6O4S2/c1-41-69(49(9)87)45(5)81-77(41)73(57-29-19-25-51-21-11-15-27-55(51)57)59-33-34-60(85-59)74(58-30-20-26-52-22-12-16-28-56(52)58)78-43(3)71(47(7)83-78)63(89)37-38-64(90)72-44(4)80(84-48(72)8)76(68-40-54-24-14-18-32-66(54)92-68)62-36-35-61(86-62)75(67-39-53-23-13-17-31-65(53)91-67)79-42(2)70(50(10)88)46(6)82-79/h11-36,39-40,73-76,81-86H,37-38H2,1-10H3
• InChIKey: LGNMCJSHHWWXCD-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 163.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.63
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	6
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)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (CID 123638599) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione is CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)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)c6cccc7ccccc67)[nH]5)c5cccc6ccccc56)c4C)c3C)[nH]2)c2cc3ccccc3s2)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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione?

The InChIKey is LGNMCJSHHWWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72N6O4S2/c1-41-69(49(9)87)45(5)81-77(41)73(57-29-19-25-51-21-11-15-27-55(51)57)59-33-34-60(85-59)74(58-30-20-26-52-22-12-16-28-56(52)58)78-43(3)71(47(7)83-78)63(89)37-38-64(90)72-44(4)80(84-48(72)8)76(68-40-54-24-14-18-32-66(54)92-68)62-36-35-61(86-62)75(67-39-53-23-13-17-31-65(53)91-67)79-42(2)70(50(10)88)46(6)82-79/h11-36,39-40,73-76,81-86H,37-38H2,1-10H3.

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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione?

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione has a molecular weight of 1245.63 g/mol, XLogP of 19.83, 19 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]-(1-benzothiophen-2-yl)methyl]-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]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione is sourced from PubChem (CID 123638599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).