3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one

C70H69F2IN6O4 — CID 154469178

IUPAC3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc(C(c6ccccc6C)c6c(C)c(C(C)=O)c(C)n6C)[nH]5)c5ccccc5I)c4C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C70H69F2IN6O4/c1-35-17-13-14-18-50(35)66(70-39(5)61(44(10)81)42(8)79(70)12)57-32-31-56(77-57)65(51-19-15-16-20-52(51)73)69-37(3)60(41(7)75-69)58(83)34-33-53-62(45(11)82)38(4)68(78-53)64(47-23-27-49(72)28-24-47)55-30-29-54(76-55)63(46-21-25-48(71)26-22-46)67-36(2)59(43(9)80)40(6)74-67/h13-32,63-66,74-78H,33-34H2,1-12H3
InChIKeyRTEJKPYHPYKHDS-UHFFFAOYSA-N
MW1223.26 g/mol
LogP16.16
Rot. Bonds19

About 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one

3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one (PubChem CID 154469178) has the molecular formula C70H69F2IN6O4 and a molecular weight of 1223.26 g/mol. Its IUPAC name is 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
PubChem CID154469178
Molecular FormulaC70H69F2IN6O4
Molecular Weight1223.26 g/mol
Exact Mass1222.44
IUPAC Name3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc(C(c6ccccc6C)c6c(C)c(C(C)=O)c(C)n6C)[nH]5)c5ccccc5I)c4C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C70H69F2IN6O4/c1-35-17-13-14-18-50(35)66(70-39(5)61(44(10)81)42(8)79(70)12)57-32-31-56(77-57)65(51-19-15-16-20-52(51)73)69-37(3)60(41(7)75-69)58(83)34-33-53-62(45(11)82)38(4)68(78-53)64(47-23-27-49(72)28-24-47)55-30-29-54(76-55)63(46-21-25-48(71)26-22-46)67-36(2)59(43(9)80)40(6)74-67/h13-32,63-66,74-78H,33-34H2,1-12H3
InChIKeyRTEJKPYHPYKHDS-UHFFFAOYSA-N
XLogP16.16
TPSA152.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.26
LogP ≤ 516.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one with MolForge

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Related Compounds

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71678191
1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71678874
1-[5-[(4-fluorophenyl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71679042
1-[5-[[5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71679043
1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 118699447
1-[5-[[5-[[5-[2-[3-acetyl-5-[[5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 123180968
2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 123712840
2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 124023250
2,2,2-Trifluoro-1-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethanone
CID 136090712
2,2,2-Trifluoro-1-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)ethanone
CID 136161275
2,2,2-Trifluoro-1-(3,5,7,8-tetraphenyl-21,23-dihydroporphyrin-2-yl)ethanone
CID 136335302
2,2,2-trifluoro-1-(17,18,20,24-tetraphenyl-22H-porphyrin-2-yl)ethanone
CID 136335303

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
The IUPAC name of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one (CID 154469178) is 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
The canonical SMILES for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc(C(c6ccccc6C)c6c(C)c(C(C)=O)c(C)n6C)[nH]5)c5ccccc5I)c4C)c(C(C)=O)c3C)[nH]2)c1C.
What is the InChIKey of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
The InChIKey is RTEJKPYHPYKHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H69F2IN6O4/c1-35-17-13-14-18-50(35)66(70-39(5)61(44(10)81)42(8)79(70)12)57-32-31-56(77-57)65(51-19-15-16-20-52(51)73)69-37(3)60(41(7)75-69)58(83)34-33-53-62(45(11)82)38(4)68(78-53)64(47-23-27-49(72)28-24-47)55-30-29-54(76-55)63(46-21-25-48(71)26-22-46)67-36(2)59(43(9)80)40(6)74-67/h13-32,63-66,74-78H,33-34H2,1-12H3.
What are the key properties of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?
3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one has a molecular weight of 1223.26 g/mol, XLogP of 16.16, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-1,3,5-trimethylpyrrol-2-yl)-(2-methylphenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 154469178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).