nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane

C29H51NiP — CID 87523772

IUPACnickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane
SMILESCC1=C(C)C(C)(C)C(P(C)(C2CCCCC2)(C2CCCCC2)C2CCCCC2)=C1C.[Ni]
InChIInChI=1S/C29H51P.Ni/c1-22-23(2)28(29(4,5)24(22)3)30(6,25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h25-27H,7-21H2,1-6H3;
InChIKeyRZTSJOXNDBMQSS-UHFFFAOYSA-N
MW489.39 g/mol
LogP9.82
Rot. Bonds4

About nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane

nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane (PubChem CID 87523772) has the molecular formula C29H51NiP and a molecular weight of 489.39 g/mol. Its IUPAC name is nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane.

Molecular Properties

Compound Namenickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane
PubChem CID87523772
Molecular FormulaC29H51NiP
Molecular Weight489.39 g/mol
Exact Mass488.31
IUPAC Namenickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane
SMILESCC1=C(C)C(C)(C)C(P(C)(C2CCCCC2)(C2CCCCC2)C2CCCCC2)=C1C.[Ni]
InChIInChI=1S/C29H51P.Ni/c1-22-23(2)28(29(4,5)24(22)3)30(6,25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h25-27H,7-21H2,1-6H3;
InChIKeyRZTSJOXNDBMQSS-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane?
The IUPAC name of nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane (CID 87523772) is nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane.
What is the SMILES notation for nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane?
The canonical SMILES for nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane is CC1=C(C)C(C)(C)C(P(C)(C2CCCCC2)(C2CCCCC2)C2CCCCC2)=C1C.[Ni].
What is the InChIKey of nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane?
The InChIKey is RZTSJOXNDBMQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51P.Ni/c1-22-23(2)28(29(4,5)24(22)3)30(6,25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27;/h25-27H,7-21H2,1-6H3;.
What are the key properties of nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane?
nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane has a molecular weight of 489.39 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;tricyclohexyl-methyl-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)-λ5-phosphane is sourced from PubChem (CID 87523772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).