[(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel

About [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel

[(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel (PubChem CID 177339151) has the molecular formula C28H35NNiO6S2 and a molecular weight of 604.42 g/mol. Its IUPAC name is [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel.

Molecular Properties

Compound Name	[(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel
PubChem CID	177339151
Molecular Formula	C28H35NNiO6S2
Molecular Weight	604.42 g/mol
Exact Mass	603.13
IUPAC Name	[(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel
SMILES	Cc1cccc(C(C)(C)C(=[Ni])/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(CS(=O)(=O)O)cc3C2(C)C)c1
InChI	InChI=1S/C28H35NO6S2.Ni/c1-21-10-8-11-23(18-21)27(2,3)15-7-6-12-26-28(4,5)24-19-22(20-37(33,34)35)13-14-25(24)29(26)16-9-17-36(30,31)32;/h6-8,10-14,18-19H,9,16-17,20H2,1-5H3,(H,30,31,32)(H,33,34,35);/b7-6+,26-12+;
InChIKey	HKFWOGUESCVDMR-KZFYXBARSA-N
XLogP	4.90
TPSA	111.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.42
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel?

The IUPAC name of [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel (CID 177339151) is [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel.

What is the SMILES notation for [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel?

The canonical SMILES for [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel is Cc1cccc(C(C)(C)C(=[Ni])/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(CS(=O)(=O)O)cc3C2(C)C)c1.

What is the InChIKey of [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel?

The InChIKey is HKFWOGUESCVDMR-KZFYXBARSA-N. The full InChI is InChI=1S/C28H35NO6S2.Ni/c1-21-10-8-11-23(18-21)27(2,3)15-7-6-12-26-28(4,5)24-19-22(20-37(33,34)35)13-14-25(24)29(26)16-9-17-36(30,31)32;/h6-8,10-14,18-19H,9,16-17,20H2,1-5H3,(H,30,31,32)(H,33,34,35);/b7-6+,26-12+;.

What are the key properties of [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel?

[(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel has a molecular weight of 604.42 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,6E)-6-[3,3-dimethyl-5-(sulfomethyl)-1-(3-sulfopropyl)indol-2-ylidene]-2-methyl-2-(3-methylphenyl)hex-4-en-3-ylidene]nickel is sourced from PubChem (CID 177339151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).