1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine

C32H40N2 — CID 87912018

IUPAC1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
SMILESCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCC
InChIInChI=1S/C32H40N2/c1-4-7-10-12-14-20-28-22-16-18-25-31(28)33-27-30(24-9-6-3)34-32-26-19-17-23-29(32)21-15-13-11-8-5-2/h16-19,22-23,25-27H,4-6,9,12-15,20-21,24H2,1-3H3/b33-27+,34-30+
InChIKeyHMFXWCSYVWNKBD-GICFPXRKSA-N
MW452.69 g/mol
LogP8.82
Rot. Bonds12

About 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine

1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine (PubChem CID 87912018) has the molecular formula C32H40N2 and a molecular weight of 452.69 g/mol. Its IUPAC name is 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
PubChem CID87912018
Molecular FormulaC32H40N2
Molecular Weight452.69 g/mol
Exact Mass452.32
IUPAC Name1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
SMILESCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCC
InChIInChI=1S/C32H40N2/c1-4-7-10-12-14-20-28-22-16-18-25-31(28)33-27-30(24-9-6-3)34-32-26-19-17-23-29(32)21-15-13-11-8-5-2/h16-19,22-23,25-27H,4-6,9,12-15,20-21,24H2,1-3H3/b33-27+,34-30+
InChIKeyHMFXWCSYVWNKBD-GICFPXRKSA-N
XLogP8.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 58.82
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'}

Analyze 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
CID 173191350
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine
CID 21033739
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine (CID 87912018) is 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine is CCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCC.
What is the InChIKey of 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine?
The InChIKey is HMFXWCSYVWNKBD-GICFPXRKSA-N. The full InChI is InChI=1S/C32H40N2/c1-4-7-10-12-14-20-28-22-16-18-25-31(28)33-27-30(24-9-6-3)34-32-26-19-17-23-29(32)21-15-13-11-8-5-2/h16-19,22-23,25-27H,4-6,9,12-15,20-21,24H2,1-3H3/b33-27+,34-30+.
What are the key properties of 1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine?
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine has a molecular weight of 452.69 g/mol, XLogP of 8.82, 12 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(2-hept-4-ynylphenyl)hexane-1,2-diimine is sourced from PubChem (CID 87912018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).