cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide

C26H26BrNiP — CID 88816177

IUPACcyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[C-]1=CC=CC1.[Ni+2]
InChIInChI=1S/C21H21P.C5H5.BrH.Ni/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-4-5-3-1;;/h4-15H,1-3H3;1-3H,4H2;1H;/q;-1;;+2/p-1
InChIKeyAZTLYUGMWLGMFI-UHFFFAOYSA-M
MW508.07 g/mol
LogP2.68
Rot. Bonds3

About cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide

cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide (PubChem CID 88816177) has the molecular formula C26H26BrNiP and a molecular weight of 508.07 g/mol. Its IUPAC name is cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide
PubChem CID88816177
Molecular FormulaC26H26BrNiP
Molecular Weight508.07 g/mol
Exact Mass506.03
IUPAC Namecyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[C-]1=CC=CC1.[Ni+2]
InChIInChI=1S/C21H21P.C5H5.BrH.Ni/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-4-5-3-1;;/h4-15H,1-3H3;1-3H,4H2;1H;/q;-1;;+2/p-1
InChIKeyAZTLYUGMWLGMFI-UHFFFAOYSA-M
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.07
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(cyclopenta-1,3-diene);titanium(2+);hydrochloride
CID 20516591
platinum;tris(tris(4-methylphenyl)phosphane)
CID 71361072
ethane;tris(4-methylphenyl)phosphane
CID 145151678
carbanide;chloromethane;cyclopenta-1,3-diene;titanium(2+)
CID 19077938
silver;tris(4-methylphenyl)phosphane;perchlorate
CID 135045911
carbanide;cyclopenta-1,3-diene;titanium(2+);hydrochloride
CID 174301832
cobalt(2+);bis(tris(4-methylphenyl)phosphane);dichloride
CID 161245317
bis(cyclopenta-1,3-diene);hydride;titanium(4+);bromide
CID 19821504
cyclopenta-1,3-diene;zirconium(4+)
CID 22421333
bis(cyclopenta-1,3-diene);vanadium(2+)
CID 73455747
cyclopenta-1,3-diene;iridium(3+)
CID 19920890
cyclopenta-1,3-diene;trimethylphosphane;vanadium(2+);dichloride
CID 173256784

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide?
The IUPAC name of cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide (CID 88816177) is cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide.
What is the SMILES notation for cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide?
The canonical SMILES for cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide is Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[C-]1=CC=CC1.[Ni+2].
What is the InChIKey of cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide?
The InChIKey is AZTLYUGMWLGMFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21P.C5H5.BrH.Ni/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-2-4-5-3-1;;/h4-15H,1-3H3;1-3H,4H2;1H;/q;-1;;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide?
cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide has a molecular weight of 508.07 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;nickel(2+);tris(4-methylphenyl)phosphane;bromide is sourced from PubChem (CID 88816177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).