methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)

C34H24N4NiO4 — CID 146034290

IUPACmethyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
SMILESCOC(=O)c1ccc(/C(=C2\C=C[C+]([C+]3C=C/C(=C(\c4ccc(C(=O)OC)cc4)c4ccc[n-]4)[N-]3)[N-]2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/C34H24N4O4.Ni/c1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2;/h3-20H,1-2H3;/q-2;+2
InChIKeyLWPUSEDPFGXXDL-UHFFFAOYSA-N
MW611.28 g/mol
LogP6.34
Rot. Bonds7

About methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)

methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) (PubChem CID 146034290) has the molecular formula C34H24N4NiO4 and a molecular weight of 611.28 g/mol. Its IUPAC name is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+).

Molecular Properties

Compound Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
PubChem CID146034290
Molecular FormulaC34H24N4NiO4
Molecular Weight611.28 g/mol
Exact Mass610.12
IUPAC Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
SMILESCOC(=O)c1ccc(/C(=C2\C=C[C+]([C+]3C=C/C(=C(\c4ccc(C(=O)OC)cc4)c4ccc[n-]4)[N-]3)[N-]2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/C34H24N4O4.Ni/c1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2;/h3-20H,1-2H3;/q-2;+2
InChIKeyLWPUSEDPFGXXDL-UHFFFAOYSA-N
XLogP6.34
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.28
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) with MolForge

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Related Compounds

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Eisjs20
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Methyl 4-(1-phenylpyrrol-2-yl)benzoate
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CID 139074601
copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate
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Bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate
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Methyl 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate
CID 139160890
methyl 4-[(Z)-[5-[5-[(Z)-[4-(phenylcarbamoyl)phenyl]-pyrrol-2-ylidenemethyl]-1H-pyrrol-2-yl]pyrrol-2-ylidene]-(1H-pyrrol-2-yl)methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
The IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) (CID 146034290) is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+).
What is the SMILES notation for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
The canonical SMILES for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) is COC(=O)c1ccc(/C(=C2\C=C[C+]([C+]3C=C/C(=C(\c4ccc(C(=O)OC)cc4)c4ccc[n-]4)[N-]3)[N-]2)c2ccc[n-]2)cc1.[Ni+2].
What is the InChIKey of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
The InChIKey is LWPUSEDPFGXXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O4.Ni/c1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2;/h3-20H,1-2H3;/q-2;+2.
What are the key properties of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) has a molecular weight of 611.28 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-ylium-1-id-2-yl]pyrrol-5-ylium-1-id-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) is sourced from PubChem (CID 146034290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).