1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine

C45H72N2 — CID 87910791

IUPAC1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
SMILESCCCCCCCCCC=CC(/C=N/c1ccc(CCCCC)c(CCCCC)c1)=N\c1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C45H72N2/c1-6-11-16-17-18-19-20-21-26-31-45(47-44-35-33-40(28-23-13-8-3)42(37-44)30-25-15-10-5)38-46-43-34-32-39(27-22-12-7-2)41(36-43)29-24-14-9-4/h26,31-38H,6-25,27-30H2,1-5H3/b31-26?,46-38+,47-45+
InChIKeyUNMKKOKVTGQDHC-HYRMWCHPSA-N
MW641.09 g/mol
LogP14.79
Rot. Bonds28

About 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine

1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine (PubChem CID 87910791) has the molecular formula C45H72N2 and a molecular weight of 641.09 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
PubChem CID87910791
Molecular FormulaC45H72N2
Molecular Weight641.09 g/mol
Exact Mass640.57
IUPAC Name1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
SMILESCCCCCCCCCC=CC(/C=N/c1ccc(CCCCC)c(CCCCC)c1)=N\c1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C45H72N2/c1-6-11-16-17-18-19-20-21-26-31-45(47-44-35-33-40(28-23-13-8-3)42(37-44)30-25-15-10-5)38-46-43-34-32-39(27-22-12-7-2)41(36-43)29-24-14-9-4/h26,31-38H,6-25,27-30H2,1-5H3/b31-26?,46-38+,47-45+
InChIKeyUNMKKOKVTGQDHC-HYRMWCHPSA-N
XLogP14.79
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.09
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium
CID 87910595
(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
CID 87911170
(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
CID 87912400
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
CID 87912035
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
(E)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
CID 87911568
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
CID 22045998

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine (CID 87910791) is 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine is CCCCCCCCCC=CC(/C=N/c1ccc(CCCCC)c(CCCCC)c1)=N\c1ccc(CCCCC)c(CCCCC)c1.
What is the InChIKey of 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine?
The InChIKey is UNMKKOKVTGQDHC-HYRMWCHPSA-N. The full InChI is InChI=1S/C45H72N2/c1-6-11-16-17-18-19-20-21-26-31-45(47-44-35-33-40(28-23-13-8-3)42(37-44)30-25-15-10-5)38-46-43-34-32-39(27-22-12-7-2)41(36-43)29-24-14-9-4/h26,31-38H,6-25,27-30H2,1-5H3/b31-26?,46-38+,47-45+.
What are the key properties of 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine?
1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine has a molecular weight of 641.09 g/mol, XLogP of 14.79, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine is sourced from PubChem (CID 87910791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).