2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine

C44H56N2 — CID 87964580

IUPAC2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
SMILESCCCCCCc1cc(/N=C/C(C)=N/c2cc(CCCC)c(C)c(-c3ccccc3)c2)cc(-c2ccccc2)c1CCCCCC
InChIInChI=1S/C44H56N2/c1-6-9-12-16-27-39-30-40(31-44(37-25-19-15-20-26-37)42(39)28-21-13-10-7-2)45-33-34(4)46-41-29-38(22-11-8-3)35(5)43(32-41)36-23-17-14-18-24-36/h14-15,17-20,23-26,29-33H,6-13,16,21-22,27-28H2,1-5H3/b45-33+,46-34+
InChIKeyHQBPHAYKISGWRI-NCOOAAOESA-N
MW612.95 g/mol
LogP13.41
Rot. Bonds18

About 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine

2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine (PubChem CID 87964580) has the molecular formula C44H56N2 and a molecular weight of 612.95 g/mol. Its IUPAC name is 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine.

Molecular Properties

Compound Name2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
PubChem CID87964580
Molecular FormulaC44H56N2
Molecular Weight612.95 g/mol
Exact Mass612.44
IUPAC Name2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
SMILESCCCCCCc1cc(/N=C/C(C)=N/c2cc(CCCC)c(C)c(-c3ccccc3)c2)cc(-c2ccccc2)c1CCCCCC
InChIInChI=1S/C44H56N2/c1-6-9-12-16-27-39-30-40(31-44(37-25-19-15-20-26-37)42(39)28-21-13-10-7-2)45-33-34(4)46-41-29-38(22-11-8-3)35(5)43(32-41)36-23-17-14-18-24-36/h14-15,17-20,23-26,29-33H,6-13,16,21-22,27-28H2,1-5H3/b45-33+,46-34+
InChIKeyHQBPHAYKISGWRI-NCOOAAOESA-N
XLogP13.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 513.41
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'}

Analyze 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-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-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
CID 87821792
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
CID 87822842
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
2-N-(4-decylphenyl)-1-N-phenylpropane-1,2-diimine;nickel
CID 87875058
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
CID 87912035

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine?
The IUPAC name of 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine (CID 87964580) is 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine.
What is the SMILES notation for 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine?
The canonical SMILES for 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine is CCCCCCc1cc(/N=C/C(C)=N/c2cc(CCCC)c(C)c(-c3ccccc3)c2)cc(-c2ccccc2)c1CCCCCC.
What is the InChIKey of 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine?
The InChIKey is HQBPHAYKISGWRI-NCOOAAOESA-N. The full InChI is InChI=1S/C44H56N2/c1-6-9-12-16-27-39-30-40(31-44(37-25-19-15-20-26-37)42(39)28-21-13-10-7-2)45-33-34(4)46-41-29-38(22-11-8-3)35(5)43(32-41)36-23-17-14-18-24-36/h14-15,17-20,23-26,29-33H,6-13,16,21-22,27-28H2,1-5H3/b45-33+,46-34+.
What are the key properties of 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine?
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine has a molecular weight of 612.95 g/mol, XLogP of 13.41, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine is sourced from PubChem (CID 87964580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).