(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel

C53H88N2Ni — CID 87911568

IUPAC(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C53H88N2.Ni/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-39-53(55-51-43-41-47(35-10-4)49(45-51)37-12-6)52(38-32-16-14-8-2)54-50-42-40-46(34-9-3)48(44-50)36-11-5;/h33,39-45H,7-32,34-38H2,1-6H3;/b39-33+,54-52+,55-53+;
InChIKeyYDTQJMJTDSRXQH-CFMAIKQYSA-N
MW811.99 g/mol
LogP17.91
Rot. Bonds35

About (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel

(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel (PubChem CID 87911568) has the molecular formula C53H88N2Ni and a molecular weight of 811.99 g/mol. Its IUPAC name is (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel.

Molecular Properties

Compound Name(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
PubChem CID87911568
Molecular FormulaC53H88N2Ni
Molecular Weight811.99 g/mol
Exact Mass810.63
IUPAC Name(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C53H88N2.Ni/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-39-53(55-51-43-41-47(35-10-4)49(45-51)37-12-6)52(38-32-16-14-8-2)54-50-42-40-46(34-9-3)48(44-50)36-11-5;/h33,39-45H,7-32,34-38H2,1-6H3;/b39-33+,54-52+,55-53+;
InChIKeyYDTQJMJTDSRXQH-CFMAIKQYSA-N
XLogP17.91
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 517.91
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

9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
CID 87910916
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
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
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593

Frequently Asked Questions

What is the IUPAC name of (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel?
The IUPAC name of (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel (CID 87911568) is (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel.
What is the SMILES notation for (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel?
The canonical SMILES for (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel is CCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1ccc(CCC)c(CCC)c1)/C(CCCCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni].
What is the InChIKey of (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel?
The InChIKey is YDTQJMJTDSRXQH-CFMAIKQYSA-N. The full InChI is InChI=1S/C53H88N2.Ni/c1-7-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-39-53(55-51-43-41-47(35-10-4)49(45-51)37-12-6)52(38-32-16-14-8-2)54-50-42-40-46(34-9-3)48(44-50)36-11-5;/h33,39-45H,7-32,34-38H2,1-6H3;/b39-33+,54-52+,55-53+;.
What are the key properties of (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel?
(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel has a molecular weight of 811.99 g/mol, XLogP of 17.91, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel is sourced from PubChem (CID 87911568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).