1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene

C50H76N2 — CID 87818963

IUPAC1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
SMILESCCCCCCc1cc(C=C(CC)/N=N/c2cc(CCCCCC)c(CCCCCC)c(-c3ccccc3)c2)cc(CCCC)c1CCCCCC
InChIInChI=1S/C50H76N2/c1-7-13-18-23-32-44-37-41(36-43(29-17-11-5)48(44)34-27-20-15-9-3)38-46(12-6)51-52-47-39-45(33-24-19-14-8-2)49(35-28-21-16-10-4)50(40-47)42-30-25-22-26-31-42/h22,25-26,30-31,36-40H,7-21,23-24,27-29,32-35H2,1-6H3/b46-38?,52-51+
InChIKeyORSBSKXNXANFBA-FMQZDREVSA-N
MW705.17 g/mol
LogP16.72
Rot. Bonds28

About 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene

1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene (PubChem CID 87818963) has the molecular formula C50H76N2 and a molecular weight of 705.17 g/mol. Its IUPAC name is 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene.

Molecular Properties

Compound Name1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
PubChem CID87818963
Molecular FormulaC50H76N2
Molecular Weight705.17 g/mol
Exact Mass704.60
IUPAC Name1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
SMILESCCCCCCc1cc(C=C(CC)/N=N/c2cc(CCCCCC)c(CCCCCC)c(-c3ccccc3)c2)cc(CCCC)c1CCCCCC
InChIInChI=1S/C50H76N2/c1-7-13-18-23-32-44-37-41(36-43(29-17-11-5)48(44)34-27-20-15-9-3)38-46(12-6)51-52-47-39-45(33-24-19-14-8-2)49(35-28-21-16-10-4)50(40-47)42-30-25-22-26-31-42/h22,25-26,30-31,36-40H,7-21,23-24,27-29,32-35H2,1-6H3/b46-38?,52-51+
InChIKeyORSBSKXNXANFBA-FMQZDREVSA-N
XLogP16.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 516.72
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
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
1-N-(3-butyl-4,5-dihexylphenyl)-2-N-(3-butyl-4-octyl-5-phenylphenyl)butane-1,2-diimine
CID 87964233
(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene
CID 87959943
2-(3,5-dibutyl-4-ethylphenyl)ethenyl-(3,4-dibutyl-5-phenylphenyl)diazene
CID 87818999
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
2-N-(3,5-dibutyl-4-octylphenyl)-1-N-(4-methyl-3,5-diphenylphenyl)butane-1,2-diimine
CID 87964388
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
CID 87820169
2-N-(3-butyl-4-methyl-5-phenylphenyl)-1-N-(3,4-dihexyl-5-phenylphenyl)propane-1,2-diimine
CID 87964580
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
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene?
The IUPAC name of 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene (CID 87818963) is 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene.
What is the SMILES notation for 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene?
The canonical SMILES for 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene is CCCCCCc1cc(C=C(CC)/N=N/c2cc(CCCCCC)c(CCCCCC)c(-c3ccccc3)c2)cc(CCCC)c1CCCCCC.
What is the InChIKey of 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene?
The InChIKey is ORSBSKXNXANFBA-FMQZDREVSA-N. The full InChI is InChI=1S/C50H76N2/c1-7-13-18-23-32-44-37-41(36-43(29-17-11-5)48(44)34-27-20-15-9-3)38-46(12-6)51-52-47-39-45(33-24-19-14-8-2)49(35-28-21-16-10-4)50(40-47)42-30-25-22-26-31-42/h22,25-26,30-31,36-40H,7-21,23-24,27-29,32-35H2,1-6H3/b46-38?,52-51+.
What are the key properties of 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene?
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene has a molecular weight of 705.17 g/mol, XLogP of 16.72, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene is sourced from PubChem (CID 87818963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).