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

C62H48N8Zn — CID 139197588

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

zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium) (PubChem CID 139197588) has the molecular formula C62H48N8Zn and a molecular weight of 970.51 g/mol. Its IUPAC name is zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium).

Molecular Properties

• Compound Name: zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium)
• PubChem CID: 139197588
• Molecular Formula: C62H48N8Zn
• Molecular Weight: 970.51 g/mol
• Exact Mass: 968.33
• IUPAC Name: zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium)
• SMILES: C1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.C1=[NH+]c2ncccc2C1=c1ccc(=C(c2ccc[n-]2)c2ccc[n-]2)cc1.[Zn+2].c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C22H14N4.3C6H6.Zn/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;3*1-2-4-6-5-3-1;/h2*1-14H;3*1-6H;/q2*-2;;;;+2/p+2
• InChIKey: XFASGLYXALUFFP-UHFFFAOYSA-P
• XLogP: 5.53
• TPSA: 110.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.51
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium)?

The IUPAC name of zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium) (CID 139197588) is zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium).

What is the SMILES notation for zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium)?

The canonical SMILES for zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium) 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.[Zn+2].c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium)?

The InChIKey is XFASGLYXALUFFP-UHFFFAOYSA-P. The full InChI is InChI=1S/2C22H14N4.3C6H6.Zn/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;3*1-2-4-6-5-3-1;/h2*1-14H;3*1-6H;/q2*-2;;;;+2/p+2.

What are the key properties of zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium)?

zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium) has a molecular weight of 970.51 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;benzene;bis(3-[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrolo[2,3-b]pyridin-1-ium) is sourced from PubChem (CID 139197588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).