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

C76H66Br2N6O4S4 — CID 123402076

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]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)c5csc6ccc(Br)cc56)c4C)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C76H66Br2N6O4S4/c1-35-65(43(9)85)39(5)79-73(35)69(51-31-89-61-17-13-11-15-47(51)61)55-21-22-56(83-55)70(52-32-90-62-18-14-12-16-48(52)62)75-37(3)67(41(7)81-75)59(87)25-26-60(88)68-38(4)76(82-42(68)8)72(54-34-92-64-28-20-46(78)30-50(54)64)58-24-23-57(84-58)71(74-36(2)66(44(10)86)40(6)80-74)53-33-91-63-27-19-45(77)29-49(53)63/h11-24,27-34,69-72,79-84H,25-26H2,1-10H3
InChIKeyBRULZNUYQPARSG-UHFFFAOYSA-N
MW1415.48 g/mol
LogP21.48
Rot. Bonds19

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

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione (PubChem CID 123402076) has the molecular formula C76H66Br2N6O4S4 and a molecular weight of 1415.48 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione.

Molecular Properties

Compound Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione
PubChem CID123402076
Molecular FormulaC76H66Br2N6O4S4
Molecular Weight1415.48 g/mol
Exact Mass1412.24
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]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)c5csc6ccc(Br)cc56)c4C)c3C)c3csc4ccccc34)[nH]2)c2csc3ccccc23)c1C
InChIInChI=1S/C76H66Br2N6O4S4/c1-35-65(43(9)85)39(5)79-73(35)69(51-31-89-61-17-13-11-15-47(51)61)55-21-22-56(83-55)70(52-32-90-62-18-14-12-16-48(52)62)75-37(3)67(41(7)81-75)59(87)25-26-60(88)68-38(4)76(82-42(68)8)72(54-34-92-64-28-20-46(78)30-50(54)64)58-24-23-57(84-58)71(74-36(2)66(44(10)86)40(6)80-74)53-33-91-63-27-19-45(77)29-49(53)63/h11-24,27-34,69-72,79-84H,25-26H2,1-10H3
InChIKeyBRULZNUYQPARSG-UHFFFAOYSA-N
XLogP21.48
TPSA163.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.48
LogP ≤ 521.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]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)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione?
The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione (CID 123402076) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione.
What is the SMILES notation for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione?
The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]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)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)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione?
The InChIKey is BRULZNUYQPARSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66Br2N6O4S4/c1-35-65(43(9)85)39(5)79-73(35)69(51-31-89-61-17-13-11-15-47(51)61)55-21-22-56(83-55)70(52-32-90-62-18-14-12-16-48(52)62)75-37(3)67(41(7)81-75)59(87)25-26-60(88)68-38(4)76(82-42(68)8)72(54-34-92-64-28-20-46(78)30-50(54)64)58-24-23-57(84-58)71(74-36(2)66(44(10)86)40(6)80-74)53-33-91-63-27-19-45(77)29-49(53)63/h11-24,27-34,69-72,79-84H,25-26H2,1-10H3.
What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione?
1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione has a molecular weight of 1415.48 g/mol, XLogP of 21.48, 19 rotatable bonds, 6 hydrogen bond donors, and 8 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-3-yl)methyl]-1H-pyrrol-2-yl]-(1-benzothiophen-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[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]butane-1,4-dione is sourced from PubChem (CID 123402076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).