[5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C22H7BrF10N2O — CID 10745885

IUPAC[5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc(C(c2ccc(Br)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H7BrF10N2O/c23-8-4-3-6(35-8)9(10-12(24)16(28)20(32)17(29)13(10)25)5-1-2-7(34-5)22(36)11-14(26)18(30)21(33)19(31)15(11)27/h1-4,9,34-35H
InChIKeyZZRNBDAZMCGVEO-UHFFFAOYSA-N
MW585.20 g/mol
LogP6.91
Rot. Bonds5

About [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 10745885) has the molecular formula C22H7BrF10N2O and a molecular weight of 585.20 g/mol. Its IUPAC name is [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID10745885
Molecular FormulaC22H7BrF10N2O
Molecular Weight585.20 g/mol
Exact Mass583.96
IUPAC Name[5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc(C(c2ccc(Br)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H7BrF10N2O/c23-8-4-3-6(35-8)9(10-12(24)16(28)20(32)17(29)13(10)25)5-1-2-7(34-5)22(36)11-14(26)18(30)21(33)19(31)15(11)27/h1-4,9,34-35H
InChIKeyZZRNBDAZMCGVEO-UHFFFAOYSA-N
XLogP6.91
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.20
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 10745885) is [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ccc(C(c2ccc(Br)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is ZZRNBDAZMCGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H7BrF10N2O/c23-8-4-3-6(35-8)9(10-12(24)16(28)20(32)17(29)13(10)25)5-1-2-7(34-5)22(36)11-14(26)18(30)21(33)19(31)15(11)27/h1-4,9,34-35H.
What are the key properties of [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 585.20 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 10745885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).