2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine

C45H58N2 — CID 87964388

IUPAC2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1c(CCCC)cc(/N=C(/C=N/c2cc(-c3ccccc3)c(C)c(-c3ccccc3)c2)CC)cc1CCCC
InChIInChI=1S/C45H58N2/c1-6-10-13-14-15-22-29-43-38(23-11-7-2)30-42(31-39(43)24-12-8-3)47-40(9-4)34-46-41-32-44(36-25-18-16-19-26-36)35(5)45(33-41)37-27-20-17-21-28-37/h16-21,25-28,30-34H,6-15,22-24,29H2,1-5H3/b46-34+,47-40+
InChIKeySIAKDPPYXBAFKC-QIOIHWAJSA-N
MW626.97 g/mol
LogP13.80
Rot. Bonds19

About 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine

2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine (PubChem CID 87964388) has the molecular formula C45H58N2 and a molecular weight of 626.97 g/mol. Its IUPAC name is 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine.

Molecular Properties

Compound Name2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
PubChem CID87964388
Molecular FormulaC45H58N2
Molecular Weight626.97 g/mol
Exact Mass626.46
IUPAC Name2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
SMILESCCCCCCCCc1c(CCCC)cc(/N=C(/C=N/c2cc(-c3ccccc3)c(C)c(-c3ccccc3)c2)CC)cc1CCCC
InChIInChI=1S/C45H58N2/c1-6-10-13-14-15-22-29-43-38(23-11-7-2)30-42(31-39(43)24-12-8-3)47-40(9-4)34-46-41-32-44(36-25-18-16-19-26-36)35(5)45(33-41)37-27-20-17-21-28-37/h16-21,25-28,30-34H,6-15,22-24,29H2,1-5H3/b46-34+,47-40+
InChIKeySIAKDPPYXBAFKC-QIOIHWAJSA-N
XLogP13.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.97
LogP ≤ 513.80
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-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine with MolForge

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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-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
2-N-(3,4-dibutyl-5-ethylphenyl)-1-N-(3-ethyl-5-hexyl-4-octylphenyl)butane-1,2-diimine
CID 87822842
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-butyl-4,5-diethylphenyl)-1-N-(4-butyl-3-methyl-5-octylphenyl)butane-1,2-diimine
CID 87964792
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
CID 87964520
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
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
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine?
The IUPAC name of 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine (CID 87964388) is 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine.
What is the SMILES notation for 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine?
The canonical SMILES for 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine is CCCCCCCCc1c(CCCC)cc(/N=C(/C=N/c2cc(-c3ccccc3)c(C)c(-c3ccccc3)c2)CC)cc1CCCC.
What is the InChIKey of 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine?
The InChIKey is SIAKDPPYXBAFKC-QIOIHWAJSA-N. The full InChI is InChI=1S/C45H58N2/c1-6-10-13-14-15-22-29-43-38(23-11-7-2)30-42(31-39(43)24-12-8-3)47-40(9-4)34-46-41-32-44(36-25-18-16-19-26-36)35(5)45(33-41)37-27-20-17-21-28-37/h16-21,25-28,30-34H,6-15,22-24,29H2,1-5H3/b46-34+,47-40+.
What are the key properties of 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine?
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine has a molecular weight of 626.97 g/mol, XLogP of 13.80, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine is sourced from PubChem (CID 87964388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).