nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)

C32H22N4NiO2 — CID 139174382

IUPACnickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)
SMILESO=Cc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.O=Cc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/2C16H11N2O.Ni/c2*19-11-12-5-7-13(8-6-12)16(14-3-1-9-17-14)15-4-2-10-18-15;/h2*1-11H;/q2*-1;+2
InChIKeyLJVAVLCAHHPQJG-UHFFFAOYSA-N
MW553.25 g/mol
LogP5.71
Rot. Bonds6

About nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)

nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde) (PubChem CID 139174382) has the molecular formula C32H22N4NiO2 and a molecular weight of 553.25 g/mol. Its IUPAC name is nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde).

Molecular Properties

Compound Namenickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)
PubChem CID139174382
Molecular FormulaC32H22N4NiO2
Molecular Weight553.25 g/mol
Exact Mass552.11
IUPAC Namenickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)
SMILESO=Cc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.O=Cc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/2C16H11N2O.Ni/c2*19-11-12-5-7-13(8-6-12)16(14-3-1-9-17-14)15-4-2-10-18-15;/h2*1-11H;/q2*-1;+2
InChIKeyLJVAVLCAHHPQJG-UHFFFAOYSA-N
XLogP5.71
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.25
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-Formylindol-1-yl)pentyl]indole-3-carbaldehyde
CID 381741
4-(2,2-Difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde
CID 162664061
1-[8-(3-Formylindol-1-yl)octyl]indole-3-carbaldehyde
CID 379249
4-(2-Pyridin-2-ylphenyl)benzaldehyde
CID 102296508
3-(4-Formylphenyl)-4-pyridin-2-ylbenzaldehyde
CID 102296513
1-[[3-[(2-Formylpyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2-carbaldehyde
CID 59917955
5,5'-(1,4-Phenylene)dipicolinaldehyde
CID 145926294
1,1'-butane-1,4-diylbis(1H-indole-3-carbaldehyde)
CID 2194246
Copper 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
CID 14603904
4-(1-Methylpyrrol-2-yl)benzaldehyde
CID 83636463
4-(10,15,20-Triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzaldehyde
CID 90913618
4-[15-(4-Formylphenyl)-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 91411303

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)?
The IUPAC name of nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde) (CID 139174382) is nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde).
What is the SMILES notation for nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)?
The canonical SMILES for nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde) is O=Cc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.O=Cc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Ni+2].
What is the InChIKey of nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)?
The InChIKey is LJVAVLCAHHPQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11N2O.Ni/c2*19-11-12-5-7-13(8-6-12)16(14-3-1-9-17-14)15-4-2-10-18-15;/h2*1-11H;/q2*-1;+2.
What are the key properties of nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)?
nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde) has a molecular weight of 553.25 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde) is sourced from PubChem (CID 139174382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).