(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine

C59H100N2 — CID 87910715

IUPAC(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
SMILESC/C=C\C(=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)\C(CCCCCCCC)=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C59H100N2/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-39-43-54-46-50-56(51-47-54)60-58(42-8-4)59(45-41-38-17-14-11-7-3)61-57-52-48-55(49-53-57)44-40-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2/h8,42,46-53H,5-7,9-41,43-45H2,1-4H3/b42-8-,60-58+,61-59+
InChIKeyUVWFQWHAAWGXGX-GEAOQRCXSA-N
MW837.46 g/mol
LogP20.69
Rot. Bonds43

About (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine

(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine (PubChem CID 87910715) has the molecular formula C59H100N2 and a molecular weight of 837.46 g/mol. Its IUPAC name is (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine.

Molecular Properties

Compound Name(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
PubChem CID87910715
Molecular FormulaC59H100N2
Molecular Weight837.46 g/mol
Exact Mass836.79
IUPAC Name(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
SMILESC/C=C\C(=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)\C(CCCCCCCC)=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C59H100N2/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-39-43-54-46-50-56(51-47-54)60-58(42-8-4)59(45-41-38-17-14-11-7-3)61-57-52-48-55(49-53-57)44-40-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2/h8,42,46-53H,5-7,9-41,43-45H2,1-4H3/b42-8-,60-58+,61-59+
InChIKeyUVWFQWHAAWGXGX-GEAOQRCXSA-N
XLogP20.69
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.46
LogP ≤ 520.69
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

(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
CID 87910714
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
(Z)-4-N,5-N-diphenylundec-2-ene-4,5-diimine;nickel
CID 87911857
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
(Z)-4-N,5-N-bis(3,5-dimethylphenyl)undec-2-ene-4,5-diimine
CID 87912225
2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
CID 87912567
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine?
The IUPAC name of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine (CID 87910715) is (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine.
What is the SMILES notation for (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine?
The canonical SMILES for (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine is C/C=C\C(=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)\C(CCCCCCCC)=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine?
The InChIKey is UVWFQWHAAWGXGX-GEAOQRCXSA-N. The full InChI is InChI=1S/C59H100N2/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-39-43-54-46-50-56(51-47-54)60-58(42-8-4)59(45-41-38-17-14-11-7-3)61-57-52-48-55(49-53-57)44-40-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2/h8,42,46-53H,5-7,9-41,43-45H2,1-4H3/b42-8-,60-58+,61-59+.
What are the key properties of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine?
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine has a molecular weight of 837.46 g/mol, XLogP of 20.69, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine is sourced from PubChem (CID 87910715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).