5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine

C45H66N2 — CID 87911352

IUPAC5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine
SMILESCC/C=C/CCCc1ccccc1/N=C(C#CCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCC/C=C/CC
InChIInChI=1S/C45H66N2/c1-5-9-13-16-17-18-19-20-21-24-27-39-45(47-43-38-31-29-35-41(43)33-26-23-15-11-7-3)44(36-12-8-4)46-42-37-30-28-34-40(42)32-25-22-14-10-6-2/h10-11,14-15,28-31,34-35,37-38H,5-9,12-13,16-26,32-33,36H2,1-4H3/b14-10+,15-11+,46-44+,47-45+
InChIKeyTWPMFLJNTSJYSF-GBMSCXFSSA-N
MW635.04 g/mol
LogP14.22
Rot. Bonds25

About 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine

5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine (PubChem CID 87911352) has the molecular formula C45H66N2 and a molecular weight of 635.04 g/mol. Its IUPAC name is 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine
PubChem CID87911352
Molecular FormulaC45H66N2
Molecular Weight635.04 g/mol
Exact Mass634.52
IUPAC Name5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine
SMILESCC/C=C/CCCc1ccccc1/N=C(C#CCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCC/C=C/CC
InChIInChI=1S/C45H66N2/c1-5-9-13-16-17-18-19-20-21-24-27-39-45(47-43-38-31-29-35-41(43)33-26-23-15-11-7-3)44(36-12-8-4)46-42-37-30-28-34-40(42)32-25-22-14-10-6-2/h10-11,14-15,28-31,34-35,37-38H,5-9,12-13,16-26,32-33,36H2,1-4H3/b14-10+,15-11+,46-44+,47-45+
InChIKeyTWPMFLJNTSJYSF-GBMSCXFSSA-N
XLogP14.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.04
LogP ≤ 514.22
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(2-heptadec-4-enylphenyl)dodec-7-yne-5,6-diimine;nickel
CID 87911853
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine?
The IUPAC name of 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine (CID 87911352) is 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine is CC/C=C/CCCc1ccccc1/N=C(C#CCCCCCCCCCCC)/C(CCCC)=N/c1ccccc1CCC/C=C/CC.
What is the InChIKey of 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine?
The InChIKey is TWPMFLJNTSJYSF-GBMSCXFSSA-N. The full InChI is InChI=1S/C45H66N2/c1-5-9-13-16-17-18-19-20-21-24-27-39-45(47-43-38-31-29-35-41(43)33-26-23-15-11-7-3)44(36-12-8-4)46-42-37-30-28-34-40(42)32-25-22-14-10-6-2/h10-11,14-15,28-31,34-35,37-38H,5-9,12-13,16-26,32-33,36H2,1-4H3/b14-10+,15-11+,46-44+,47-45+.
What are the key properties of 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine?
5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine has a molecular weight of 635.04 g/mol, XLogP of 14.22, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis[2-[(E)-hept-4-enyl]phenyl]nonadec-7-yne-5,6-diimine is sourced from PubChem (CID 87911352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).