(5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole

C17H20Br4N2 — CID 5387607

IUPAC(5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole
SMILESCCC1=C(C)/C(=C/c2[nH]c(C(Br)Br)c(CC)c2C)N=C1C(Br)Br
InChIInChI=1S/C17H20Br4N2/c1-5-10-8(3)12(22-14(10)16(18)19)7-13-9(4)11(6-2)15(23-13)17(20)21/h7,16-17,22H,5-6H2,1-4H3/b13-7-
InChIKeyQCSOKXWJZAPINI-QPEQYQDCSA-N
MW571.98 g/mol
LogP7.31
Rot. Bonds5

About (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole

(5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole (PubChem CID 5387607) has the molecular formula C17H20Br4N2 and a molecular weight of 571.98 g/mol. Its IUPAC name is (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole.

Molecular Properties

Compound Name(5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole
PubChem CID5387607
Molecular FormulaC17H20Br4N2
Molecular Weight571.98 g/mol
Exact Mass567.84
IUPAC Name(5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole
SMILESCCC1=C(C)/C(=C/c2[nH]c(C(Br)Br)c(CC)c2C)N=C1C(Br)Br
InChIInChI=1S/C17H20Br4N2/c1-5-10-8(3)12(22-14(10)16(18)19)7-13-9(4)11(6-2)15(23-13)17(20)21/h7,16-17,22H,5-6H2,1-4H3/b13-7-
InChIKeyQCSOKXWJZAPINI-QPEQYQDCSA-N
XLogP7.31
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
The IUPAC name of (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole (CID 5387607) is (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole.
What is the SMILES notation for (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
The canonical SMILES for (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole is CCC1=C(C)/C(=C/c2[nH]c(C(Br)Br)c(CC)c2C)N=C1C(Br)Br.
What is the InChIKey of (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
The InChIKey is QCSOKXWJZAPINI-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H20Br4N2/c1-5-10-8(3)12(22-14(10)16(18)19)7-13-9(4)11(6-2)15(23-13)17(20)21/h7,16-17,22H,5-6H2,1-4H3/b13-7-.
What are the key properties of (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole?
(5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole has a molecular weight of 571.98 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(dibromomethyl)-5-[[5-(dibromomethyl)-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3-ethyl-4-methylpyrrole is sourced from PubChem (CID 5387607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).