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]butane-1,4-dione

C80H71BrN6O4S2 — CID 123641955

IUPAC1-[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]butane-1,4-dione
SMILESCC(=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
InChIInChI=1S/C80H71BrN6O4S2/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/h11-33,36-39,73-76,82-87H,34-35H2,1-10H3
InChIKeyFUDXPOONLRFNAU-UHFFFAOYSA-N
MW1324.52 g/mol
LogP20.59
Rot. Bonds19

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]butane-1,4-dione

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]butane-1,4-dione (PubChem CID 123641955) has the molecular formula C80H71BrN6O4S2 and a molecular weight of 1324.52 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]butane-1,4-dione.

Molecular Properties

Compound Name1-[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]butane-1,4-dione
PubChem CID123641955
Molecular FormulaC80H71BrN6O4S2
Molecular Weight1324.52 g/mol
Exact Mass1322.42
IUPAC Name1-[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]butane-1,4-dione
SMILESCC(=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
InChIInChI=1S/C80H71BrN6O4S2/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/h11-33,36-39,73-76,82-87H,34-35H2,1-10H3
InChIKeyFUDXPOONLRFNAU-UHFFFAOYSA-N
XLogP20.59
TPSA163.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.52
LogP ≤ 520.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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]butane-1,4-dione with MolForge

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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]butane-1,4-dione?
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]butane-1,4-dione (CID 123641955) 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]butane-1,4-dione.
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]butane-1,4-dione?
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]butane-1,4-dione 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]butane-1,4-dione?
The InChIKey is FUDXPOONLRFNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H71BrN6O4S2/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/h11-33,36-39,73-76,82-87H,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]butane-1,4-dione?
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]butane-1,4-dione has a molecular weight of 1324.52 g/mol, XLogP of 20.59, 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)-(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]butane-1,4-dione is sourced from PubChem (CID 123641955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).