6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel

C39H62N2Ni — CID 87874947

IUPAC6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
SMILESCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C39H62N2.Ni/c1-7-13-15-16-17-19-25-39(41-37-29-27-33(21-10-4)35(31-37)23-12-6)38(24-18-14-8-2)40-36-28-26-32(20-9-3)34(30-36)22-11-5;/h26-31H,7-25H2,1-6H3;/b40-38+,41-39+;
InChIKeyNQSXLQTZQOTDEC-VXEFGMLISA-N
MW617.63 g/mol
LogP12.67
Rot. Bonds22

About 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel

6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel (PubChem CID 87874947) has the molecular formula C39H62N2Ni and a molecular weight of 617.63 g/mol. Its IUPAC name is 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel.

Molecular Properties

Compound Name6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
PubChem CID87874947
Molecular FormulaC39H62N2Ni
Molecular Weight617.63 g/mol
Exact Mass616.43
IUPAC Name6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
SMILESCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C39H62N2.Ni/c1-7-13-15-16-17-19-25-39(41-37-29-27-33(21-10-4)35(31-37)23-12-6)38(24-18-14-8-2)40-36-28-26-32(20-9-3)34(30-36)22-11-5;/h26-31H,7-25H2,1-6H3;/b40-38+,41-39+;
InChIKeyNQSXLQTZQOTDEC-VXEFGMLISA-N
XLogP12.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695
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)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
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel?
The IUPAC name of 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel (CID 87874947) is 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel.
What is the SMILES notation for 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel?
The canonical SMILES for 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel is CCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni].
What is the InChIKey of 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel?
The InChIKey is NQSXLQTZQOTDEC-VXEFGMLISA-N. The full InChI is InChI=1S/C39H62N2.Ni/c1-7-13-15-16-17-19-25-39(41-37-29-27-33(21-10-4)35(31-37)23-12-6)38(24-18-14-8-2)40-36-28-26-32(20-9-3)34(30-36)22-11-5;/h26-31H,7-25H2,1-6H3;/b40-38+,41-39+;.
What are the key properties of 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel?
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel has a molecular weight of 617.63 g/mol, XLogP of 12.67, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel is sourced from PubChem (CID 87874947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).