bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)

C44H30N8Ni — CID 139197590

IUPACbis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)
SMILESC1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.C1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/2C22H14N4.Ni/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;/h2*1-14H;/q2*-2;+2/p+2
InChIKeyBEHYHKPHVLPVBH-UHFFFAOYSA-P
MW729.47 g/mol
LogP0.48
Rot. Bonds4

About bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)

bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+) (PubChem CID 139197590) has the molecular formula C44H30N8Ni and a molecular weight of 729.47 g/mol. Its IUPAC name is bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+).

Molecular Properties

Compound Namebis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)
PubChem CID139197590
Molecular FormulaC44H30N8Ni
Molecular Weight729.47 g/mol
Exact Mass728.19
IUPAC Namebis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)
SMILESC1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.C1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.[Ni+2]
InChIInChI=1S/2C22H14N4.Ni/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;/h2*1-14H;/q2*-2;+2/p+2
InChIKeyBEHYHKPHVLPVBH-UHFFFAOYSA-P
XLogP0.48
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.47
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+) with MolForge

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Related Compounds

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Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
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CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
5,10,15,20-Tetra(4-pyridinyl)porphyrin-nickel (1:1)
CID 6522361
Tripyridylporphyrin
CID 129824699
tetrakis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyrimidin-4-ide);bis(platinum(2+))
CID 157411035
tetrakis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyrimidin-4-ide);tetrakis(platinum(2+));bis(5-pyridin-2-yl-2-(trifluoromethyl)-4H-pyrimidin-4-ide);bis(2-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-4H-pyrimidin-4-ide)
CID 157531842

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)?
The IUPAC name of bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+) (CID 139197590) is bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+).
What is the SMILES notation for bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)?
The canonical SMILES for bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+) is C1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.C1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.[Ni+2].
What is the InChIKey of bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)?
The InChIKey is BEHYHKPHVLPVBH-UHFFFAOYSA-P. The full InChI is InChI=1S/2C22H14N4.Ni/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;/h2*1-14H;/q2*-2;+2/p+2.
What are the key properties of bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+)?
bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+) has a molecular weight of 729.47 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium);nickel(2+) is sourced from PubChem (CID 139197590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).