1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride

C30H44Cl2N2Ni — CID 173246077

IUPAC1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride
SMILESCC(C(C)=C(N)c1c(C(C)C)cccc1C(C)C)=C(N)c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-].[Ni+2]
InChIInChI=1S/C30H44N2.2ClH.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29(31)21(9)22(10)30(32)28-25(19(5)6)15-12-16-26(28)20(7)8;;;/h11-20H,31-32H2,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyVBBCRFQWDBEMPV-UHFFFAOYSA-L
MW562.30 g/mol
LogP2.27
Rot. Bonds7

About 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride

1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride (PubChem CID 173246077) has the molecular formula C30H44Cl2N2Ni and a molecular weight of 562.30 g/mol. Its IUPAC name is 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride.

Molecular Properties

Compound Name1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride
PubChem CID173246077
Molecular FormulaC30H44Cl2N2Ni
Molecular Weight562.30 g/mol
Exact Mass560.22
IUPAC Name1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride
SMILESCC(C(C)=C(N)c1c(C(C)C)cccc1C(C)C)=C(N)c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-].[Ni+2]
InChIInChI=1S/C30H44N2.2ClH.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29(31)21(9)22(10)30(32)28-25(19(5)6)15-12-16-26(28)20(7)8;;;/h11-20H,31-32H2,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyVBBCRFQWDBEMPV-UHFFFAOYSA-L
XLogP2.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-6-propan-2-ylphenyl)ethanone
CID 130031479
2-(4-acetylphenyl)-1-[2,6-di(propan-2-yl)phenyl]propan-1-one
CID 176753499
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
1-(2-chloro-6-propan-2-ylphenyl)ethanone
CID 157111113
[2,6-di(propan-2-yl)benzoyl] 2,6-di(propan-2-yl)benzenecarboperoxoate
CID 141216683
bis([2,6-di(propan-2-yl)phenyl]azanium) dichloride
CID 139074965
2,6-di(propan-2-yl)phenol;silver
CID 174803720
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
2,2-bis[2,6-di(propan-2-yl)phenyl]propanediamide
CID 142656757
2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
CID 161375553
bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377
bis(2-propan-2-ylphenol);zirconium(2+);dichloride
CID 174391119

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride?
The IUPAC name of 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride (CID 173246077) is 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride.
What is the SMILES notation for 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride?
The canonical SMILES for 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride is CC(C(C)=C(N)c1c(C(C)C)cccc1C(C)C)=C(N)c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-].[Ni+2].
What is the InChIKey of 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride?
The InChIKey is VBBCRFQWDBEMPV-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H44N2.2ClH.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29(31)21(9)22(10)30(32)28-25(19(5)6)15-12-16-26(28)20(7)8;;;/h11-20H,31-32H2,1-10H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride?
1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride has a molecular weight of 562.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbuta-1,3-diene-1,4-diamine;nickel(2+);dichloride is sourced from PubChem (CID 173246077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).