bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel

C40H26Br2N4NiO2S2 — CID 11578789

About bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel

bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel (PubChem CID 11578789) has the molecular formula C40H26Br2N4NiO2S2 and a molecular weight of 877.31 g/mol. Its IUPAC name is bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel.

Molecular Properties

• Compound Name: bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel
• PubChem CID: 11578789
• Molecular Formula: C40H26Br2N4NiO2S2
• Molecular Weight: 877.31 g/mol
• Exact Mass: 873.92
• IUPAC Name: bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel
• SMILES: O=C1/C(=C\Nc2nc(-c3ccc(Br)cc3)cs2)C=Cc2ccccc21.O=C1/C(=C\Nc2nc(-c3ccc(Br)cc3)cs2)C=Cc2ccccc21.[Ni]
• InChI: InChI=1S/2C20H13BrN2OS.Ni/c2*21-16-9-7-14(8-10-16)18-12-25-20(23-18)22-11-15-6-5-13-3-1-2-4-17(13)19(15)24;/h2*1-12H,(H,22,23);/b2*15-11-
• InChIKey: STUZVIRURBPTDD-YDGOSEFSSA-N
• XLogP: 11.55
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.31
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel?

The IUPAC name of bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel (CID 11578789) is bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel.

What is the SMILES notation for bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel?

The canonical SMILES for bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel is O=C1/C(=C\Nc2nc(-c3ccc(Br)cc3)cs2)C=Cc2ccccc21.O=C1/C(=C\Nc2nc(-c3ccc(Br)cc3)cs2)C=Cc2ccccc21.[Ni].

What is the InChIKey of bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel?

The InChIKey is STUZVIRURBPTDD-YDGOSEFSSA-N. The full InChI is InChI=1S/2C20H13BrN2OS.Ni/c2*21-16-9-7-14(8-10-16)18-12-25-20(23-18)22-11-15-6-5-13-3-1-2-4-17(13)19(15)24;/h2*1-12H,(H,22,23);/b2*15-11-;.

What are the key properties of bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel?

bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel has a molecular weight of 877.31 g/mol, XLogP of 11.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel is sourced from PubChem (CID 11578789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).