(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene

C44H56N2 — CID 87959943

IUPAC(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene
SMILESCCCCCCCCc1cc(/N=N/C(=Cc2cc(CCCCCC)cc(-c3ccccc3)c2)CC)cc(CC)c1-c1ccccc1
InChIInChI=1S/C44H56N2/c1-5-9-11-13-14-18-28-40-34-43(33-37(7-3)44(40)39-26-21-16-22-27-39)46-45-42(8-4)32-36-29-35(23-17-12-10-6-2)30-41(31-36)38-24-19-15-20-25-38/h15-16,19-22,24-27,29-34H,5-14,17-18,23,28H2,1-4H3/b42-32?,46-45+
InChIKeyBVGFGJZXUKMJPO-OPLZTVSPSA-N
MW612.95 g/mol
LogP14.14
Rot. Bonds19

About (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene

(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene (PubChem CID 87959943) has the molecular formula C44H56N2 and a molecular weight of 612.95 g/mol. Its IUPAC name is (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene.

Molecular Properties

Compound Name(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene
PubChem CID87959943
Molecular FormulaC44H56N2
Molecular Weight612.95 g/mol
Exact Mass612.44
IUPAC Name(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene
SMILESCCCCCCCCc1cc(/N=N/C(=Cc2cc(CCCCCC)cc(-c3ccccc3)c2)CC)cc(CC)c1-c1ccccc1
InChIInChI=1S/C44H56N2/c1-5-9-11-13-14-18-28-40-34-43(33-37(7-3)44(40)39-26-21-16-22-27-39)46-45-42(8-4)32-36-29-35(23-17-12-10-6-2)30-41(31-36)38-24-19-15-20-25-38/h15-16,19-22,24-27,29-34H,5-14,17-18,23,28H2,1-4H3/b42-32?,46-45+
InChIKeyBVGFGJZXUKMJPO-OPLZTVSPSA-N
XLogP14.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
CID 87818651
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
1,3-dibutyl-5-[4-(3,5-dibutylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]benzene
CID 90856384
1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
CID 87821792
2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
CID 87964252
2-octylazulene
CID 101406191
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
CID 87820169
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
6,20,34-triphenyl-11,25,39-tri(tetradecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 132609479
1-pentadecyl-4-phenylbenzene
CID 57166115
(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
CID 91512021

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene?
The IUPAC name of (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene (CID 87959943) is (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene.
What is the SMILES notation for (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene?
The canonical SMILES for (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene is CCCCCCCCc1cc(/N=N/C(=Cc2cc(CCCCCC)cc(-c3ccccc3)c2)CC)cc(CC)c1-c1ccccc1.
What is the InChIKey of (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene?
The InChIKey is BVGFGJZXUKMJPO-OPLZTVSPSA-N. The full InChI is InChI=1S/C44H56N2/c1-5-9-11-13-14-18-28-40-34-43(33-37(7-3)44(40)39-26-21-16-22-27-39)46-45-42(8-4)32-36-29-35(23-17-12-10-6-2)30-41(31-36)38-24-19-15-20-25-38/h15-16,19-22,24-27,29-34H,5-14,17-18,23,28H2,1-4H3/b42-32?,46-45+.
What are the key properties of (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene?
(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene has a molecular weight of 612.95 g/mol, XLogP of 14.14, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene is sourced from PubChem (CID 87959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).