1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine

C55H86N2 — CID 87910610

IUPAC1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
SMILESCCCCCCCCCCCCCCCCC#Cc1cccc(/N=C/C(CCCCC)=N/c2cccc(C#CCCCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C55H86N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-51-43-39-46-53(48-51)56-50-55(45-36-9-6-3)57-54-47-40-44-52(49-54)42-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-40,43-44,46-50H,4-36,45H2,1-3H3/b56-50+,57-55+
InChIKeyGVNBLHQQOBOKJE-CDVBITIRSA-N
MW775.31 g/mol
LogP18.19
Rot. Bonds35

About 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine

1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine (PubChem CID 87910610) has the molecular formula C55H86N2 and a molecular weight of 775.31 g/mol. Its IUPAC name is 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
PubChem CID87910610
Molecular FormulaC55H86N2
Molecular Weight775.31 g/mol
Exact Mass774.68
IUPAC Name1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
SMILESCCCCCCCCCCCCCCCCC#Cc1cccc(/N=C/C(CCCCC)=N/c2cccc(C#CCCCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C55H86N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-51-43-39-46-53(48-51)56-50-55(45-36-9-6-3)57-54-47-40-44-52(49-54)42-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-40,43-44,46-50H,4-36,45H2,1-3H3/b56-50+,57-55+
InChIKeyGVNBLHQQOBOKJE-CDVBITIRSA-N
XLogP18.19
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.31
LogP ≤ 518.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3-nonacos-1-ynylphenyl)henicos-3-yne-1,2-diimine;nickel
CID 87875322
5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
CID 87911699
1-N,2-N-bis(3-pent-1-ynylphenyl)dodec-3-yne-1,2-diimine
CID 87912136
5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine
CID 161465189
1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341
1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191286
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
1-bromo-3-non-1-ynylbenzene
CID 155367802

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine (CID 87910610) is 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine is CCCCCCCCCCCCCCCCC#Cc1cccc(/N=C/C(CCCCC)=N/c2cccc(C#CCCCCCCCCCCCCCCCC)c2)c1.
What is the InChIKey of 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine?
The InChIKey is GVNBLHQQOBOKJE-CDVBITIRSA-N. The full InChI is InChI=1S/C55H86N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-51-43-39-46-53(48-51)56-50-55(45-36-9-6-3)57-54-47-40-44-52(49-54)42-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-40,43-44,46-50H,4-36,45H2,1-3H3/b56-50+,57-55+.
What are the key properties of 1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine?
1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine has a molecular weight of 775.31 g/mol, XLogP of 18.19, 35 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-octadec-1-ynylphenyl)heptane-1,2-diimine is sourced from PubChem (CID 87910610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).