5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel

C34H52N2Ni — CID 87874695

IUPAC5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
SMILESCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C34H52N2.Ni/c1-7-13-19-33(35-31-23-21-27(15-9-3)29(25-31)17-11-5)34(20-14-8-2)36-32-24-22-28(16-10-4)30(26-32)18-12-6;/h21-26H,7-20H2,1-6H3;/b35-33+,36-34+;
InChIKeyOQDDERUPLRANCZ-KCINWWGPSA-N
MW547.50 g/mol
LogP10.72
Rot. Bonds17

About 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel

5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel (PubChem CID 87874695) has the molecular formula C34H52N2Ni and a molecular weight of 547.50 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
PubChem CID87874695
Molecular FormulaC34H52N2Ni
Molecular Weight547.50 g/mol
Exact Mass546.35
IUPAC Name5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
SMILESCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C34H52N2.Ni/c1-7-13-19-33(35-31-23-21-27(15-9-3)29(25-31)17-11-5)34(20-14-8-2)36-32-24-22-28(16-10-4)30(26-32)18-12-6;/h21-26H,7-20H2,1-6H3;/b35-33+,36-34+;
InChIKeyOQDDERUPLRANCZ-KCINWWGPSA-N
XLogP10.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel (CID 87874695) is 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel is CCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel?
The InChIKey is OQDDERUPLRANCZ-KCINWWGPSA-N. The full InChI is InChI=1S/C34H52N2.Ni/c1-7-13-19-33(35-31-23-21-27(15-9-3)29(25-31)17-11-5)34(20-14-8-2)36-32-24-22-28(16-10-4)30(26-32)18-12-6;/h21-26H,7-20H2,1-6H3;/b35-33+,36-34+;.
What are the key properties of 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel?
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel has a molecular weight of 547.50 g/mol, XLogP of 10.72, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel is sourced from PubChem (CID 87874695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).