bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)

C81H90Co2N12 — CID 139181267

IUPACbis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)
SMILESCCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCc1c[n-]c(/C=C2/C=C(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)C=N2)c1CC.CCc1c[n-]c(/C=C2/C=C(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)C=N2)c1CC.[Co+3].[Co+3]
InChIInChI=1S/3C27H30N4.2Co/c3*1-5-20-16-30-26(24(20)7-3)12-22-10-18(14-28-22)9-19-11-23(29-15-19)13-27-25(8-4)21(6-2)17-31-27;;/h3*10-17H,5-9H2,1-4H3;;/q3*-2;2*+3/b22-12-,27-13+;2*22-12-,23-13-;;
InChIKeyPVTZQKJBNOOIFL-BWGGRLHWSA-N
MW1349.56 g/mol
LogP17.15
Rot. Bonds24

About bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)

bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide) (PubChem CID 139181267) has the molecular formula C81H90Co2N12 and a molecular weight of 1349.56 g/mol. Its IUPAC name is bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide).

Molecular Properties

Compound Namebis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)
PubChem CID139181267
Molecular FormulaC81H90Co2N12
Molecular Weight1349.56 g/mol
Exact Mass1348.61
IUPAC Namebis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)
SMILESCCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCc1c[n-]c(/C=C2/C=C(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)C=N2)c1CC.CCc1c[n-]c(/C=C2/C=C(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)C=N2)c1CC.[Co+3].[Co+3]
InChIInChI=1S/3C27H30N4.2Co/c3*1-5-20-16-30-26(24(20)7-3)12-22-10-18(14-28-22)9-19-11-23(29-15-19)13-27-25(8-4)21(6-2)17-31-27;;/h3*10-17H,5-9H2,1-4H3;;/q3*-2;2*+3/b22-12-,27-13+;2*22-12-,23-13-;;
InChIKeyPVTZQKJBNOOIFL-BWGGRLHWSA-N
XLogP17.15
TPSA158.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.56
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)?
The IUPAC name of bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide) (CID 139181267) is bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide).
What is the SMILES notation for bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)?
The canonical SMILES for bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide) is CCC1=C(CC)/C(=C/c2cc(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)c[n-]2)N=C1.CCc1c[n-]c(/C=C2/C=C(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)C=N2)c1CC.CCc1c[n-]c(/C=C2/C=C(CC3=C/C(=C/c4[n-]cc(CC)c4CC)N=C3)C=N2)c1CC.[Co+3].[Co+3].
What is the InChIKey of bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)?
The InChIKey is PVTZQKJBNOOIFL-BWGGRLHWSA-N. The full InChI is InChI=1S/3C27H30N4.2Co/c3*1-5-20-16-30-26(24(20)7-3)12-22-10-18(14-28-22)9-19-11-23(29-15-19)13-27-25(8-4)21(6-2)17-31-27;;/h3*10-17H,5-9H2,1-4H3;;/q3*-2;2*+3/b22-12-,27-13+;2*22-12-,23-13-;;.
What are the key properties of bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)?
bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide) has a molecular weight of 1349.56 g/mol, XLogP of 17.15, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide) is sourced from PubChem (CID 139181267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).