bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel

C32H20Br4N4NiO2S2 — CID 6787817

About bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel

bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel (PubChem CID 6787817) has the molecular formula C32H20Br4N4NiO2S2 and a molecular weight of 934.98 g/mol. Its IUPAC name is bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel.

Molecular Properties

• Compound Name: bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
• PubChem CID: 6787817
• Molecular Formula: C32H20Br4N4NiO2S2
• Molecular Weight: 934.98 g/mol
• Exact Mass: 929.71
• IUPAC Name: bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
• SMILES: O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Ni]
• InChI: InChI=1S/2C16H10Br2N2OS.Ni/c2*17-12-6-11(15(21)13(18)7-12)8-19-16-20-14(9-22-16)10-4-2-1-3-5-10;/h2*1-9H,(H,19,20)
• InChIKey: YWGFMMJCRHFQAL-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.98
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?

The IUPAC name of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel (CID 6787817) is bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel.

What is the SMILES notation for bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?

The canonical SMILES for bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel is O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Ni].

What is the InChIKey of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?

The InChIKey is YWGFMMJCRHFQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10Br2N2OS.Ni/c2*17-12-6-11(15(21)13(18)7-12)8-19-16-20-14(9-22-16)10-4-2-1-3-5-10;/h2*1-9H,(H,19,20);.

What are the key properties of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?

bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel has a molecular weight of 934.98 g/mol, XLogP of 10.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel is sourced from PubChem (CID 6787817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).