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

C26H13F10N3 — CID 11489808

IUPAC2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESFc1c(F)c(F)c(C(c2ccc[nH]2)c2ccc(C(c3ccc[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c(F)c1F
InChIInChI=1S/C26H13F10N3/c27-17-15(18(28)22(32)25(35)21(17)31)13(9-3-1-7-37-9)11-5-6-12(39-11)14(10-4-2-8-38-10)16-19(29)23(33)26(36)24(34)20(16)30/h1-8,13-14,37-39H
InChIKeyLTEYAQPFWSZMLP-UHFFFAOYSA-N
MW557.39 g/mol
LogP7.42
Rot. Bonds6

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

2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (PubChem CID 11489808) has the molecular formula C26H13F10N3 and a molecular weight of 557.39 g/mol. Its IUPAC name is 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
PubChem CID11489808
Molecular FormulaC26H13F10N3
Molecular Weight557.39 g/mol
Exact Mass557.09
IUPAC Name2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
SMILESFc1c(F)c(F)c(C(c2ccc[nH]2)c2ccc(C(c3ccc[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c(F)c1F
InChIInChI=1S/C26H13F10N3/c27-17-15(18(28)22(32)25(35)21(17)31)13(9-3-1-7-37-9)11-5-6-12(39-11)14(10-4-2-8-38-10)16-19(29)23(33)26(36)24(34)20(16)30/h1-8,13-14,37-39H
InChIKeyLTEYAQPFWSZMLP-UHFFFAOYSA-N
XLogP7.42
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.39
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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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Related Compounds

3,3'-Diindolylmethane
CID 3071
4-(2-(4-fluorophenyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrol-3-yl)pyridine
CID 500899
6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
CID 10014426
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
3-Indolecarboxylaldehyde, azine
CID 135400613
5-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11344959
(5-fluoro-1H-indol-3-yl)methanamine
CID 21281445
3-(4-Fluorophenyl)-1H-indole
CID 13448901
5-(3-(4-fluorobenzyl)pyrrolidin-3-yl)-1H-indole
CID 44230874
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-pyridin-3-yl-1H-indole
CID 10805130
4-[5-(1-Ethyl-piperidin-4-yl)-2-(4-fluoro-phenyl)-1H-pyrrol-3-yl]-pyridine
CID 15550445

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The IUPAC name of 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole (CID 11489808) is 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole.
What is the SMILES notation for 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The canonical SMILES for 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is Fc1c(F)c(F)c(C(c2ccc[nH]2)c2ccc(C(c3ccc[nH]3)c3c(F)c(F)c(F)c(F)c3F)[nH]2)c(F)c1F.
What is the InChIKey of 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
The InChIKey is LTEYAQPFWSZMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F10N3/c27-17-15(18(28)22(32)25(35)21(17)31)13(9-3-1-7-37-9)11-5-6-12(39-11)14(10-4-2-8-38-10)16-19(29)23(33)26(36)24(34)20(16)30/h1-8,13-14,37-39H.
What are the key properties of 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole?
2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole has a molecular weight of 557.39 g/mol, XLogP of 7.42, 6 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole is sourced from PubChem (CID 11489808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).