2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine

C49H66N2 — CID 87964520

IUPAC2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
SMILESCCCCCCCCc1c(CCCCCC)cc(/N=C(C)/C(CC)=N/c2ccc(-c3ccccc3)c(CCCCCC)c2)cc1-c1ccccc1
InChIInChI=1S/C49H66N2/c1-6-10-13-16-17-26-33-47-43(32-21-15-12-8-3)37-45(38-48(47)41-29-24-19-25-30-41)50-39(5)49(9-4)51-44-34-35-46(40-27-22-18-23-28-40)42(36-44)31-20-14-11-7-2/h18-19,22-25,27-30,34-38H,6-17,20-21,26,31-33H2,1-5H3/b50-39+,51-49+
InChIKeyKNHUJWIUFPYKGG-WXMNMFBXSA-N
MW683.08 g/mol
LogP15.44
Rot. Bonds23

About 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine

2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine (PubChem CID 87964520) has the molecular formula C49H66N2 and a molecular weight of 683.08 g/mol. Its IUPAC name is 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine.

Molecular Properties

Compound Name2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
PubChem CID87964520
Molecular FormulaC49H66N2
Molecular Weight683.08 g/mol
Exact Mass682.52
IUPAC Name2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine
SMILESCCCCCCCCc1c(CCCCCC)cc(/N=C(C)/C(CC)=N/c2ccc(-c3ccccc3)c(CCCCCC)c2)cc1-c1ccccc1
InChIInChI=1S/C49H66N2/c1-6-10-13-16-17-26-33-47-43(32-21-15-12-8-3)37-45(38-48(47)41-29-24-19-25-30-41)50-39(5)49(9-4)51-44-34-35-46(40-27-22-18-23-28-40)42(36-44)31-20-14-11-7-2/h18-19,22-25,27-30,34-38H,6-17,20-21,26,31-33H2,1-5H3/b50-39+,51-49+
InChIKeyKNHUJWIUFPYKGG-WXMNMFBXSA-N
XLogP15.44
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.08
LogP ≤ 515.44
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

3-N-(3-butyl-5-octylphenyl)-2-N-(3-octyl-4-phenylphenyl)pentane-2,3-diimine;carbanide;nickel
CID 159984801
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
2-N-(3,4-dimethyl-5-octylphenyl)-3-N-(3-ethyl-4-methyl-5-phenylphenyl)pentane-2,3-diimine
CID 87818632
2-N-(3-butyl-5-hexyl-4-methylphenyl)-3-N-(4-ethyl-3-octylphenyl)pentane-2,3-diimine
CID 87818140
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
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
1,2-di(nonyl)-3-phenylbenzene;phosphonous acid
CID 70527839
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-ethyl-4-nonyl-2,6-diphenylphenol
CID 174697041
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine?
The IUPAC name of 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine (CID 87964520) is 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine.
What is the SMILES notation for 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine?
The canonical SMILES for 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine is CCCCCCCCc1c(CCCCCC)cc(/N=C(C)/C(CC)=N/c2ccc(-c3ccccc3)c(CCCCCC)c2)cc1-c1ccccc1.
What is the InChIKey of 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine?
The InChIKey is KNHUJWIUFPYKGG-WXMNMFBXSA-N. The full InChI is InChI=1S/C49H66N2/c1-6-10-13-16-17-26-33-47-43(32-21-15-12-8-3)37-45(38-48(47)41-29-24-19-25-30-41)50-39(5)49(9-4)51-44-34-35-46(40-27-22-18-23-28-40)42(36-44)31-20-14-11-7-2/h18-19,22-25,27-30,34-38H,6-17,20-21,26,31-33H2,1-5H3/b50-39+,51-49+.
What are the key properties of 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine?
2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine has a molecular weight of 683.08 g/mol, XLogP of 15.44, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-hexyl-4-octyl-5-phenylphenyl)-3-N-(3-hexyl-4-phenylphenyl)pentane-2,3-diimine is sourced from PubChem (CID 87964520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).