1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine

C34H52N2 — CID 87875183

IUPAC1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
SMILESCCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCC)c(CCC)c2)cc1CCCCC
InChIInChI=1S/C34H52N2/c1-6-11-14-18-29-21-23-32(25-31(29)19-15-12-7-2)35-27-34(20-13-8-3)36-33-24-22-28(16-9-4)30(26-33)17-10-5/h21-27H,6-20H2,1-5H3/b35-27+,36-34+
InChIKeyPNNVMBTWMUNOKA-HRLBWIQWSA-N
MW488.80 g/mol
LogP10.72
Rot. Bonds18

About 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine

1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine (PubChem CID 87875183) has the molecular formula C34H52N2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine.

Molecular Properties

Compound Name1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
PubChem CID87875183
Molecular FormulaC34H52N2
Molecular Weight488.80 g/mol
Exact Mass488.41
IUPAC Name1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
SMILESCCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCC)c(CCC)c2)cc1CCCCC
InChIInChI=1S/C34H52N2/c1-6-11-14-18-29-21-23-32(25-31(29)19-15-12-7-2)35-27-34(20-13-8-3)36-33-24-22-28(16-9-4)30(26-33)17-10-5/h21-27H,6-20H2,1-5H3/b35-27+,36-34+
InChIKeyPNNVMBTWMUNOKA-HRLBWIQWSA-N
XLogP10.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 510.72
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-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-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,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
CID 87912035
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
CID 87910791
1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel
CID 87740051

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine?
The IUPAC name of 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine (CID 87875183) is 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine.
What is the SMILES notation for 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine?
The canonical SMILES for 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine is CCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCC)c(CCC)c2)cc1CCCCC.
What is the InChIKey of 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine?
The InChIKey is PNNVMBTWMUNOKA-HRLBWIQWSA-N. The full InChI is InChI=1S/C34H52N2/c1-6-11-14-18-29-21-23-32(25-31(29)19-15-12-7-2)35-27-34(20-13-8-3)36-33-24-22-28(16-9-4)30(26-33)17-10-5/h21-27H,6-20H2,1-5H3/b35-27+,36-34+.
What are the key properties of 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine?
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine has a molecular weight of 488.80 g/mol, XLogP of 10.72, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine is sourced from PubChem (CID 87875183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).