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

C77H68Br2N6O3S4 — CID 123668393

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
SMILESC=C(C)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)c5csc6ccc(Br)cc56)c4C)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C77H68Br2N6O3S4/c1-36(2)66-37(3)74(80-41(66)7)70(52-32-89-62-18-14-12-16-48(52)62)56-22-23-57(84-56)71(53-33-90-63-19-15-13-17-49(53)63)76-39(5)68(43(9)82-76)60(87)26-27-61(88)69-40(6)77(83-44(69)10)73(55-35-92-65-29-21-47(79)31-51(55)65)59-25-24-58(85-59)72(75-38(4)67(45(11)86)42(8)81-75)54-34-91-64-28-20-46(78)30-50(54)64/h12-25,28-35,70-73,80-85H,1,26-27H2,2-11H3
InChIKeyGAFAKZOYDKWUTJ-UHFFFAOYSA-N
MW1413.51 g/mol
LogP22.31
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]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-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)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (PubChem CID 123668393) has the molecular formula C77H68Br2N6O3S4 and a molecular weight of 1413.51 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]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-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]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
PubChem CID123668393
Molecular FormulaC77H68Br2N6O3S4
Molecular Weight1413.51 g/mol
Exact Mass1410.26
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
SMILESC=C(C)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)c5csc6ccc(Br)cc56)c4C)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C77H68Br2N6O3S4/c1-36(2)66-37(3)74(80-41(66)7)70(52-32-89-62-18-14-12-16-48(52)62)56-22-23-57(84-56)71(53-33-90-63-19-15-13-17-49(53)63)76-39(5)68(43(9)82-76)60(87)26-27-61(88)69-40(6)77(83-44(69)10)73(55-35-92-65-29-21-47(79)31-51(55)65)59-25-24-58(85-59)72(75-38(4)67(45(11)86)42(8)81-75)54-34-91-64-28-20-46(78)30-50(54)64/h12-25,28-35,70-73,80-85H,1,26-27H2,2-11H3
InChIKeyGAFAKZOYDKWUTJ-UHFFFAOYSA-N
XLogP22.31
TPSA145.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.51
LogP ≤ 522.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-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]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-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)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (CID 123668393) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-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)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-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)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione is C=C(C)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)c5csc6ccc(Br)cc56)c4C)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)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]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione?
The InChIKey is GAFAKZOYDKWUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H68Br2N6O3S4/c1-36(2)66-37(3)74(80-41(66)7)70(52-32-89-62-18-14-12-16-48(52)62)56-22-23-57(84-56)71(53-33-90-63-19-15-13-17-49(53)63)76-39(5)68(43(9)82-76)60(87)26-27-61(88)69-40(6)77(83-44(69)10)73(55-35-92-65-29-21-47(79)31-51(55)65)59-25-24-58(85-59)72(75-38(4)67(45(11)86)42(8)81-75)54-34-91-64-28-20-46(78)30-50(54)64/h12-25,28-35,70-73,80-85H,1,26-27H2,2-11H3.
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]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-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)-(5-bromo-1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-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 1413.51 g/mol, XLogP of 22.31, 19 rotatable bonds, 6 hydrogen bond donors, and 7 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]-(5-bromo-1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[1-benzothiophen-3-yl-[5-[1-benzothiophen-3-yl-(3,5-dimethyl-4-prop-1-en-2-yl-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 123668393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).