1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene

C46H72N2 — CID 87960617

IUPAC1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
SMILESCCCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CCCCCC)cc(CCCCCC)c1
InChIInChI=1S/C46H72N2/c1-7-13-19-22-27-40-32-41(28-23-20-14-8-2)36-44(35-40)46(43-33-38(25-16-10-4)31-39(34-43)26-17-11-5)45(30-18-12-6)42(37-48-47)29-24-21-15-9-3/h31-36H,7-30H2,1-6H3
InChIKeyXUZKGAJDNVPFQS-UHFFFAOYSA-N
MW653.10 g/mol
LogP14.41
Rot. Bonds27

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

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene (PubChem CID 87960617) has the molecular formula C46H72N2 and a molecular weight of 653.10 g/mol. Its IUPAC name is 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene.

Molecular Properties

Compound Name1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
PubChem CID87960617
Molecular FormulaC46H72N2
Molecular Weight653.10 g/mol
Exact Mass652.57
IUPAC Name1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
SMILESCCCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CCCCCC)cc(CCCCCC)c1
InChIInChI=1S/C46H72N2/c1-7-13-19-22-27-40-32-41(28-23-20-14-8-2)36-44(35-40)46(43-33-38(25-16-10-4)31-39(34-43)26-17-11-5)45(30-18-12-6)42(37-48-47)29-24-21-15-9-3/h31-36H,7-30H2,1-6H3
InChIKeyXUZKGAJDNVPFQS-UHFFFAOYSA-N
XLogP14.41
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 514.41
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'}

Analyze 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
CID 87960912
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
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
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
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-dihexylphenyl)non-1-enyl]benzene?
The IUPAC name of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene (CID 87960617) is 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene.
What is the SMILES notation for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene?
The canonical SMILES for 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene is CCCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CCCCCC)cc(CCCCCC)c1.
What is the InChIKey of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene?
The InChIKey is XUZKGAJDNVPFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2/c1-7-13-19-22-27-40-32-41(28-23-20-14-8-2)36-44(35-40)46(43-33-38(25-16-10-4)31-39(34-43)26-17-11-5)45(30-18-12-6)42(37-48-47)29-24-21-15-9-3/h31-36H,7-30H2,1-6H3.
What are the key properties of 1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene?
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene has a molecular weight of 653.10 g/mol, XLogP of 14.41, 27 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-dihexylphenyl)non-1-enyl]benzene is sourced from PubChem (CID 87960617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).