2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine

C36H48N2 — CID 87818632

IUPAC2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
SMILESCCCCCCCCc1cc(/N=C(C)/C(CC)=N/c2cc(CC)c(C)c(-c3ccccc3)c2)cc(C)c1C
InChIInChI=1S/C36H48N2/c1-8-11-12-13-14-16-21-32-24-33(22-26(4)27(32)5)37-29(7)36(10-3)38-34-23-30(9-2)28(6)35(25-34)31-19-17-15-18-20-31/h15,17-20,22-25H,8-14,16,21H2,1-7H3/b37-29+,38-36+
InChIKeyLWVJFZDZFFSBAV-UZNPDBNESA-N
MW508.79 g/mol
LogP11.02
Rot. Bonds13

About 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine

2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine (PubChem CID 87818632) has the molecular formula C36H48N2 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine.

Molecular Properties

Compound Name2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
PubChem CID87818632
Molecular FormulaC36H48N2
Molecular Weight508.79 g/mol
Exact Mass508.38
IUPAC Name2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
SMILESCCCCCCCCc1cc(/N=C(C)/C(CC)=N/c2cc(CC)c(C)c(-c3ccccc3)c2)cc(C)c1C
InChIInChI=1S/C36H48N2/c1-8-11-12-13-14-16-21-32-24-33(22-26(4)27(32)5)37-29(7)36(10-3)38-34-23-30(9-2)28(6)35(25-34)31-19-17-15-18-20-31/h15,17-20,22-25H,8-14,16,21H2,1-7H3/b37-29+,38-36+
InChIKeyLWVJFZDZFFSBAV-UZNPDBNESA-N
XLogP11.02
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 511.02
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'}

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Related Compounds

2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine
CID 87818140
(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
CID 91512021
3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel
CID 159984801
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
1-(3-butyl-4,5-diphenylphenyl)-2-methyl-N-(3-methyl-5-octyl-4-phenylphenyl)pent-1-en-3-imine;ethane;formylazanide;nickel
CID 87819933
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine?
The IUPAC name of 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine (CID 87818632) is 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine.
What is the SMILES notation for 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine?
The canonical SMILES for 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine is CCCCCCCCc1cc(/N=C(C)/C(CC)=N/c2cc(CC)c(C)c(-c3ccccc3)c2)cc(C)c1C.
What is the InChIKey of 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine?
The InChIKey is LWVJFZDZFFSBAV-UZNPDBNESA-N. The full InChI is InChI=1S/C36H48N2/c1-8-11-12-13-14-16-21-32-24-33(22-26(4)27(32)5)37-29(7)36(10-3)38-34-23-30(9-2)28(6)35(25-34)31-19-17-15-18-20-31/h15,17-20,22-25H,8-14,16,21H2,1-7H3/b37-29+,38-36+.
What are the key properties of 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine?
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine has a molecular weight of 508.79 g/mol, XLogP of 11.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine is sourced from PubChem (CID 87818632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).