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

C29H7F15N2O2 — CID 10604757

IUPAC[5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-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(C(=O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H7F15N2O2/c30-13-10(14(31)20(37)25(42)19(13)36)9(5-1-3-7(45-5)28(47)11-15(32)21(38)26(43)22(39)16(11)33)6-2-4-8(46-6)29(48)12-17(34)23(40)27(44)24(41)18(12)35/h1-4,9,45-46H
InChIKeyVRDCBDWINBDIPI-UHFFFAOYSA-N
MW700.36 g/mol
LogP8.07
Rot. Bonds7

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

[5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 10604757) has the molecular formula C29H7F15N2O2 and a molecular weight of 700.36 g/mol. Its IUPAC name is [5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-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-(2,3,4,5,6-pentafluorobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID10604757
Molecular FormulaC29H7F15N2O2
Molecular Weight700.36 g/mol
Exact Mass700.03
IUPAC Name[5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-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(C(=O)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H7F15N2O2/c30-13-10(14(31)20(37)25(42)19(13)36)9(5-1-3-7(45-5)28(47)11-15(32)21(38)26(43)22(39)16(11)33)6-2-4-8(46-6)29(48)12-17(34)23(40)27(44)24(41)18(12)35/h1-4,9,45-46H
InChIKeyVRDCBDWINBDIPI-UHFFFAOYSA-N
XLogP8.07
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.36
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3,4,5,6-pentafluorobenzoyl)-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-(2,3,4,5,6-pentafluorobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 10604757) is [5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-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-(2,3,4,5,6-pentafluorobenzoyl)-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-(2,3,4,5,6-pentafluorobenzoyl)-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(C(=O)c3c(F)c(F)c(F)c(F)c3F)[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-(2,3,4,5,6-pentafluorobenzoyl)-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 VRDCBDWINBDIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H7F15N2O2/c30-13-10(14(31)20(37)25(42)19(13)36)9(5-1-3-7(45-5)28(47)11-15(32)21(38)26(43)22(39)16(11)33)6-2-4-8(46-6)29(48)12-17(34)23(40)27(44)24(41)18(12)35/h1-4,9,45-46H.
What are the key properties of [5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-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 700.36 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-(2,3,4,5,6-pentafluorobenzoyl)-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 10604757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).