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

C76H72N6O3S2 — CID 154469181

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

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (PubChem CID 154469181) has the molecular formula C76H72N6O3S2 and a molecular weight of 1181.58 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-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)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
• PubChem CID: 154469181
• Molecular Formula: C76H72N6O3S2
• Molecular Weight: 1181.58 g/mol
• Exact Mass: 1180.51
• IUPAC Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
• SMILES: CCc1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(=O)CCC(=O)c4c(C)[nH]c(C(c5ccccc5)c5ccc(C(c6[nH]c(C)c(C(C)=O)c6C)c6cccc7ccccc67)[nH]5)c4C)c3C)[nH]2)c2cc3ccccc3s2)c1C
• InChI: InChI=1S/C76H72N6O3S2/c1-11-53-40(2)73(77-44(53)6)71(64-38-51-25-16-19-30-62(51)86-64)58-34-35-59(82-58)72(65-39-52-26-17-20-31-63(52)87-65)76-43(5)68(47(9)80-76)61(85)37-36-60(84)67-42(4)74(79-46(67)8)69(50-23-13-12-14-24-50)56-32-33-57(81-56)70(75-41(3)66(48(10)83)45(7)78-75)55-29-21-27-49-22-15-18-28-54(49)55/h12-35,38-39,69-72,77-82H,11,36-37H2,1-10H3
• InChIKey: JXPFEXCDZWLSOT-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 145.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.58
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-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)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (CID 154469181) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-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)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-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)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione is CCc1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(=O)CCC(=O)c4c(C)[nH]c(C(c5ccccc5)c5ccc(C(c6[nH]c(C)c(C(C)=O)c6C)c6cccc7ccccc67)[nH]5)c4C)c3C)[nH]2)c2cc3ccccc3s2)c1C.

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

The InChIKey is JXPFEXCDZWLSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H72N6O3S2/c1-11-53-40(2)73(77-44(53)6)71(64-38-51-25-16-19-30-62(51)86-64)58-34-35-59(82-58)72(65-39-52-26-17-20-31-63(52)87-65)76-43(5)68(47(9)80-76)61(85)37-36-60(84)67-42(4)74(79-46(67)8)69(50-23-13-12-14-24-50)56-32-33-57(81-56)70(75-41(3)66(48(10)83)45(7)78-75)55-29-21-27-49-22-15-18-28-54(49)55/h12-35,38-39,69-72,77-82H,11,36-37H2,1-10H3.

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

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione has a molecular weight of 1181.58 g/mol, XLogP of 19.04, 19 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-phenylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione is sourced from PubChem (CID 154469181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).