1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene

C36H48N2 — CID 87959930

IUPAC1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
SMILESCCCCCCCCCCCC#CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCC)c1ccc(C)cc1
InChIInChI=1S/C36H48N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-33-23-19-20-24-35(33)36(34-27-25-31(3)26-28-34)29-32(30-38-37)21-7-5-2/h19-20,23-29H,4-15,18,21-22H2,1-3H3
InChIKeyMQFPLMOXVCHGRH-UHFFFAOYSA-N
MW508.79 g/mol
LogP10.30
Rot. Bonds17

About 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene

1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene (PubChem CID 87959930) has the molecular formula C36H48N2 and a molecular weight of 508.79 g/mol. Its IUPAC name is 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene.

Molecular Properties

Compound Name1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
PubChem CID87959930
Molecular FormulaC36H48N2
Molecular Weight508.79 g/mol
Exact Mass508.38
IUPAC Name1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
SMILESCCCCCCCCCCCC#CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCC)c1ccc(C)cc1
InChIInChI=1S/C36H48N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-33-23-19-20-24-35(33)36(34-27-25-31(3)26-28-34)29-32(30-38-37)21-7-5-2/h19-20,23-29H,4-15,18,21-22H2,1-3H3
InChIKeyMQFPLMOXVCHGRH-UHFFFAOYSA-N
XLogP10.30
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 510.30
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-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene 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

butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)
CID 87959929
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247
1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
CID 87959700
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene
CID 87959256
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
CID 87959255
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
1-butyl-3-[2-(2-diazoethenyl)-1-(2-octacos-3-ynylphenyl)dec-1-enyl]benzene
CID 87959679
5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)
CID 87960645
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
CID 87960092
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene?
The IUPAC name of 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene (CID 87959930) is 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene.
What is the SMILES notation for 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene?
The canonical SMILES for 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene is CCCCCCCCCCCC#CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCC)c1ccc(C)cc1.
What is the InChIKey of 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene?
The InChIKey is MQFPLMOXVCHGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-22-33-23-19-20-24-35(33)36(34-27-25-31(3)26-28-34)29-32(30-38-37)21-7-5-2/h19-20,23-29H,4-15,18,21-22H2,1-3H3.
What are the key properties of 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene?
1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene has a molecular weight of 508.79 g/mol, XLogP of 10.30, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene is sourced from PubChem (CID 87959930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).