About bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole
bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole (PubChem CID 139158099) has the molecular formula C101H82Cl4Co2N12
and a molecular weight of 1723.53 g/mol. Its IUPAC name is bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole.
Molecular Properties
| Compound Name | bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole |
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| PubChem CID | 139158099 |
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| Molecular Formula | C101H82Cl4Co2N12 |
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| Molecular Weight | 1723.53 g/mol |
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| Exact Mass | 1720.42 |
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| IUPAC Name | bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole |
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| SMILES | CC(C)(C1=C/C(=C(/c2ccccc2)c2ccc[n-]2)N=C1)c1c[n-]c(/C(=C2/C=C[CH+][N-]2)c2ccccc2)c1.CC(C)(C1=C/C(=C(\c2ccccc2)c2ccc[n-]2)N=C1)c1c[n-]c(/C(=C2/C=CC=N2)c2ccccc2)c1.CC(C)(C1=C/C(=C(\c2ccccc2)c2ccc[n-]2)N=C1)c1c[n-]c(/C(=C2/C=CC=N2)c2ccccc2)c1.ClCCl.ClCCl.[Co+3].[Co+3] |
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| InChI | InChI=1S/3C33H26N4.2CH2Cl2.2Co/c3*1-33(2,25-19-29(36-21-25)31(27-15-9-17-34-27)23-11-5-3-6-12-23)26-20-30(37-22-26)32(28-16-10-18-35-28)24-13-7-4-8-14-24;2*2-1-3;;/h3*3-22H,1-2H3;2*1H2;;/q3*-2;;;2*+3/b31-27-,32-30+;2*31-27-,32-30-;;;; |
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| InChIKey | KKEUAGIXKSEFIO-GAEMGBKYSA-N |
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| XLogP | 23.55 |
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| TPSA | 160.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 119 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1723.53 |
| LogP ≤ 5 | 23.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole?
The IUPAC name of bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole (CID 139158099) is bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole.
What is the SMILES notation for bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole?
The canonical SMILES for bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole is CC(C)(C1=C/C(=C(/c2ccccc2)c2ccc[n-]2)N=C1)c1c[n-]c(/C(=C2/C=C[CH+][N-]2)c2ccccc2)c1.CC(C)(C1=C/C(=C(\c2ccccc2)c2ccc[n-]2)N=C1)c1c[n-]c(/C(=C2/C=CC=N2)c2ccccc2)c1.CC(C)(C1=C/C(=C(\c2ccccc2)c2ccc[n-]2)N=C1)c1c[n-]c(/C(=C2/C=CC=N2)c2ccccc2)c1.ClCCl.ClCCl.[Co+3].[Co+3].
What is the InChIKey of bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole?
The InChIKey is KKEUAGIXKSEFIO-GAEMGBKYSA-N. The full InChI is InChI=1S/3C33H26N4.2CH2Cl2.2Co/c3*1-33(2,25-19-29(36-21-25)31(27-15-9-17-34-27)23-11-5-3-6-12-23)26-20-30(37-22-26)32(28-16-10-18-35-28)24-13-7-4-8-14-24;2*2-1-3;;/h3*3-22H,1-2H3;2*1H2;;/q3*-2;;;2*+3/b31-27-,32-30+;2*31-27-,32-30-;;;;.
What are the key properties of bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole?
bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole has a molecular weight of 1723.53 g/mol, XLogP of 23.55, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(3+));bis(dichloromethane);bis((2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(pyrrol-2-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole);(2Z)-2-[phenyl(pyrrol-1-id-2-yl)methylidene]-4-[2-[5-[(Z)-phenyl(2H-pyrrol-2-ylium-1-id-5-ylidene)methyl]pyrrol-1-id-3-yl]propan-2-yl]pyrrole is sourced from PubChem (CID 139158099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).