1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene

C56H92N2 — CID 87960912

IUPAC1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2cc(CCCC)cc(CCCC)c2)c1
InChIInChI=1S/C56H92N2/c1-7-13-19-21-23-25-27-29-31-33-37-50-42-51(38-34-32-30-28-26-24-22-20-14-8-2)46-54(45-50)56(55(40-18-12-6)52(47-58-57)39-17-11-5)53-43-48(35-15-9-3)41-49(44-53)36-16-10-4/h41-46H,7-40H2,1-6H3
InChIKeyRAEWRKUHNOOAFD-UHFFFAOYSA-N
MW793.37 g/mol
LogP18.31
Rot. Bonds37

About 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene (PubChem CID 87960912) has the molecular formula C56H92N2 and a molecular weight of 793.37 g/mol. Its IUPAC name is 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene.

Molecular Properties

Compound Name1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
PubChem CID87960912
Molecular FormulaC56H92N2
Molecular Weight793.37 g/mol
Exact Mass792.73
IUPAC Name1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2cc(CCCC)cc(CCCC)c2)c1
InChIInChI=1S/C56H92N2/c1-7-13-19-21-23-25-27-29-31-33-37-50-42-51(38-34-32-30-28-26-24-22-20-14-8-2)46-54(45-50)56(55(40-18-12-6)52(47-58-57)39-17-11-5)53-43-48(35-15-9-3)41-49(44-53)36-16-10-4/h41-46H,7-40H2,1-6H3
InChIKeyRAEWRKUHNOOAFD-UHFFFAOYSA-N
XLogP18.31
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.37
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene
CID 87959078
5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844
5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol
CID 87960203
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene?
The IUPAC name of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene (CID 87960912) is 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene.
What is the SMILES notation for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene?
The canonical SMILES for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2cc(CCCC)cc(CCCC)c2)c1.
What is the InChIKey of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene?
The InChIKey is RAEWRKUHNOOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H92N2/c1-7-13-19-21-23-25-27-29-31-33-37-50-42-51(38-34-32-30-28-26-24-22-20-14-8-2)46-54(45-50)56(55(40-18-12-6)52(47-58-57)39-17-11-5)53-43-48(35-15-9-3)41-49(44-53)36-16-10-4/h41-46H,7-40H2,1-6H3.
What are the key properties of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene?
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene has a molecular weight of 793.37 g/mol, XLogP of 18.31, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene is sourced from PubChem (CID 87960912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).