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

C31H11F15N2O2 — CID 132560019

IUPAC[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C
InChIInChI=1S/C31H11F15N2O2/c1-47-7(3-5-9(47)30(49)13-17(34)23(40)28(45)24(41)18(13)35)11(12-15(32)21(38)27(44)22(39)16(12)33)8-4-6-10(48(8)2)31(50)14-19(36)25(42)29(46)26(43)20(14)37/h3-6,11H,1-2H3
InChIKeyKLWQKHKSRKJRGN-UHFFFAOYSA-N
MW728.41 g/mol
LogP8.09
Rot. Bonds7

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

[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 132560019) has the molecular formula C31H11F15N2O2 and a molecular weight of 728.41 g/mol. Its IUPAC name is [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID132560019
Molecular FormulaC31H11F15N2O2
Molecular Weight728.41 g/mol
Exact Mass728.06
IUPAC Name[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C
InChIInChI=1S/C31H11F15N2O2/c1-47-7(3-5-9(47)30(49)13-17(34)23(40)28(45)24(41)18(13)35)11(12-15(32)21(38)27(44)22(39)16(12)33)8-4-6-10(48(8)2)31(50)14-19(36)25(42)29(46)26(43)20(14)37/h3-6,11H,1-2H3
InChIKeyKLWQKHKSRKJRGN-UHFFFAOYSA-N
XLogP8.09
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.41
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 132560019) is [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is Cn1c(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(c1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n1C.
What is the InChIKey of [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is KLWQKHKSRKJRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H11F15N2O2/c1-47-7(3-5-9(47)30(49)13-17(34)23(40)28(45)24(41)18(13)35)11(12-15(32)21(38)27(44)22(39)16(12)33)8-4-6-10(48(8)2)31(50)14-19(36)25(42)29(46)26(43)20(14)37/h3-6,11H,1-2H3.
What are the key properties of [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 728.41 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[[1-methyl-5-(2,3,4,5,6-pentafluorobenzoyl)pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 132560019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).