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

C33H24N4NiO2 — CID 139178503

IUPACmethyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
SMILESCOC(=O)c1ccc(/C(=C2\C=CC(C3=N/C(=C(/c4ccc(C)cc4)c4ccc[n-]4)C=C3)=N2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/C33H25N4O2.Ni/c1-21-7-9-22(10-8-21)31(27-5-3-19-34-27)29-17-15-25(36-29)26-16-18-30(37-26)32(28-6-4-20-35-28)23-11-13-24(14-12-23)33(38)39-2;/h3-20H,1-2H3,(H-,34,35,36,37,38);/q-1;+2/p-1
InChIKeyUWABGKKLSVPIOQ-UHFFFAOYSA-M
MW567.27 g/mol
LogP5.93
Rot. Bonds6

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

methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) (PubChem CID 139178503) has the molecular formula C33H24N4NiO2 and a molecular weight of 567.27 g/mol. Its IUPAC name is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+).

Molecular Properties

Compound Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
PubChem CID139178503
Molecular FormulaC33H24N4NiO2
Molecular Weight567.27 g/mol
Exact Mass566.13
IUPAC Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)
SMILESCOC(=O)c1ccc(/C(=C2\C=CC(C3=N/C(=C(/c4ccc(C)cc4)c4ccc[n-]4)C=C3)=N2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/C33H25N4O2.Ni/c1-21-7-9-22(10-8-21)31(27-5-3-19-34-27)29-17-15-25(36-29)26-16-18-30(37-26)32(28-6-4-20-35-28)23-11-13-24(14-12-23)33(38)39-2;/h3-20H,1-2H3,(H-,34,35,36,37,38);/q-1;+2/p-1
InChIKeyUWABGKKLSVPIOQ-UHFFFAOYSA-M
XLogP5.93
TPSA79.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.27
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid ethyl ester
CID 44373103
DIM-C-pPhCO2Me
CID 15637614
Methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate
CID 134140899
4-(5-Phenyl-3-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323886
Methyl 4-(pyridin-2-YL)benzoate
CID 3358924
Ethyl 4-(1-methylpyrrol-2-yl)benzoate
CID 59412133
BODIPYtriazole
CID 76203569
Ethyl 4-[2-(3-methyl-2-pyridinyl)phenyl]benzoate
CID 155933286
Methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 421155
Methyl (Z)-4-((1H-pyrrol-2-yl)(2H-pyrrol-2-ylidene)methyl)benzoate
CID 12984625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
The IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) (CID 139178503) is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+).
What is the SMILES notation for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
The canonical SMILES for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) is COC(=O)c1ccc(/C(=C2\C=CC(C3=N/C(=C(/c4ccc(C)cc4)c4ccc[n-]4)C=C3)=N2)c2ccc[n-]2)cc1.[Ni+2].
What is the InChIKey of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
The InChIKey is UWABGKKLSVPIOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H25N4O2.Ni/c1-21-7-9-22(10-8-21)31(27-5-3-19-34-27)29-17-15-25(36-29)26-16-18-30(37-26)32(28-6-4-20-35-28)23-11-13-24(14-12-23)33(38)39-2;/h3-20H,1-2H3,(H-,34,35,36,37,38);/q-1;+2/p-1.
What are the key properties of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+)?
methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) has a molecular weight of 567.27 g/mol, XLogP of 5.93, 6 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-methylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-2-ylidene]-pyrrol-1-id-2-ylmethyl]benzoate;nickel(2+) is sourced from PubChem (CID 139178503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).