6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel

C66H114N2Ni — CID 87912512

IUPAC6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1cccc(CCCCCCCCCCCC)c1)/C(CCCCC)=N/c1cccc(CCCCCCCCCCCC)c1.[Ni]
InChIInChI=1S/C66H114N2.Ni/c1-5-9-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-38-41-44-48-58-66(68-64-56-50-54-62(60-64)52-47-43-40-37-24-21-18-15-11-7-3)65(57-45-12-8-4)67-63-55-49-53-61(59-63)51-46-42-39-36-23-20-17-14-10-6-2;/h48-50,53-56,58-60H,5-47,51-52,57H2,1-4H3;/b58-48?,67-65+,68-66+;
InChIKeyDUTMKNYFJZDQNS-BQRFTDSISA-N
MW994.34 g/mol
LogP23.41
Rot. Bonds50

About 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel

6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel (PubChem CID 87912512) has the molecular formula C66H114N2Ni and a molecular weight of 994.34 g/mol. Its IUPAC name is 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel.

Molecular Properties

Compound Name6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
PubChem CID87912512
Molecular FormulaC66H114N2Ni
Molecular Weight994.34 g/mol
Exact Mass992.83
IUPAC Name6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1cccc(CCCCCCCCCCCC)c1)/C(CCCCC)=N/c1cccc(CCCCCCCCCCCC)c1.[Ni]
InChIInChI=1S/C66H114N2.Ni/c1-5-9-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-38-41-44-48-58-66(68-64-56-50-54-62(60-64)52-47-43-40-37-24-21-18-15-11-7-3)65(57-45-12-8-4)67-63-55-49-53-61(59-63)51-46-42-39-36-23-20-17-14-10-6-2;/h48-50,53-56,58-60H,5-47,51-52,57H2,1-4H3;/b58-48?,67-65+,68-66+;
InChIKeyDUTMKNYFJZDQNS-BQRFTDSISA-N
XLogP23.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.34
LogP ≤ 523.41
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

(E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel
CID 87876108
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
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,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel?
The IUPAC name of 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel (CID 87912512) is 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel.
What is the SMILES notation for 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel?
The canonical SMILES for 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1cccc(CCCCCCCCCCCC)c1)/C(CCCCC)=N/c1cccc(CCCCCCCCCCCC)c1.[Ni].
What is the InChIKey of 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel?
The InChIKey is DUTMKNYFJZDQNS-BQRFTDSISA-N. The full InChI is InChI=1S/C66H114N2.Ni/c1-5-9-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-38-41-44-48-58-66(68-64-56-50-54-62(60-64)52-47-43-40-37-24-21-18-15-11-7-3)65(57-45-12-8-4)67-63-55-49-53-61(59-63)51-46-42-39-36-23-20-17-14-10-6-2;/h48-50,53-56,58-60H,5-47,51-52,57H2,1-4H3;/b58-48?,67-65+,68-66+;.
What are the key properties of 6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel?
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel has a molecular weight of 994.34 g/mol, XLogP of 23.41, 50 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-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel is sourced from PubChem (CID 87912512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).