5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)

C65H104N2Pd — CID 87960645

IUPAC5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)
SMILESCCCCCCc1cc(C(=CC(=C=[N+]=[N-])CCCC)c2cc(C)c(C)c(C)c2)cc(CCCCCC)c1CCCCCC.[C-]#CCCCCCCCCCC.[C-]#CCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C41H62N2.2C12H21.Pd/c1-8-12-16-19-23-36-29-39(30-37(24-20-17-13-9-2)40(36)25-21-18-14-10-3)41(28-35(31-43-42)22-15-11-4)38-26-32(5)34(7)33(6)27-38;2*1-3-5-7-9-11-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*3,5-12H2,1H3;/q;2*-1;+2
InChIKeyJALISZSCITXUCB-UHFFFAOYSA-N
MW1019.98 g/mol
LogP20.64
Rot. Bonds37

About 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)

5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+) (PubChem CID 87960645) has the molecular formula C65H104N2Pd and a molecular weight of 1019.98 g/mol. Its IUPAC name is 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+).

Molecular Properties

Compound Name5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)
PubChem CID87960645
Molecular FormulaC65H104N2Pd
Molecular Weight1019.98 g/mol
Exact Mass1018.72
IUPAC Name5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)
SMILESCCCCCCc1cc(C(=CC(=C=[N+]=[N-])CCCC)c2cc(C)c(C)c(C)c2)cc(CCCCCC)c1CCCCCC.[C-]#CCCCCCCCCCC.[C-]#CCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C41H62N2.2C12H21.Pd/c1-8-12-16-19-23-36-29-39(30-37(24-20-17-13-9-2)40(36)25-21-18-14-10-3)41(28-35(31-43-42)22-15-11-4)38-26-32(5)34(7)33(6)27-38;2*1-3-5-7-9-11-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*3,5-12H2,1H3;/q;2*-1;+2
InChIKeyJALISZSCITXUCB-UHFFFAOYSA-N
XLogP20.64
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.98
LogP ≤ 520.64
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-(diazomethylidene)-1-(3,4,5-triethylphenyl)hept-1-enyl]-1,2,3-tripentylbenzene;nickel(2+);bis(tridecane)
CID 87960092
1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
CID 87959693
1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
CID 87959930
5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844
[3-butyl-4-ethyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradec-1-yne)
CID 87819353
5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)
CID 87960651
5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)
CID 87959824
5-[2-(2-diazoethenyl)-1-(3,4,5-tripentylphenyl)hex-1-enyl]-1,2,3-tripropylbenzene;nickel
CID 173203293
1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
CID 87960110
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)?
The IUPAC name of 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+) (CID 87960645) is 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+).
What is the SMILES notation for 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)?
The canonical SMILES for 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+) is CCCCCCc1cc(C(=CC(=C=[N+]=[N-])CCCC)c2cc(C)c(C)c(C)c2)cc(CCCCCC)c1CCCCCC.[C-]#CCCCCCCCCCC.[C-]#CCCCCCCCCCC.[Pd+2].
What is the InChIKey of 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)?
The InChIKey is JALISZSCITXUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2.2C12H21.Pd/c1-8-12-16-19-23-36-29-39(30-37(24-20-17-13-9-2)40(36)25-21-18-14-10-3)41(28-35(31-43-42)22-15-11-4)38-26-32(5)34(7)33(6)27-38;2*1-3-5-7-9-11-12-10-8-6-4-2;/h26-30H,8-25H2,1-7H3;2*3,5-12H2,1H3;/q;2*-1;+2.
What are the key properties of 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+)?
5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+) has a molecular weight of 1019.98 g/mol, XLogP of 20.64, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diazomethylidene)-1-(3,4,5-trihexylphenyl)hept-1-enyl]-1,2,3-trimethylbenzene;bis(dodec-1-yne);palladium(2+) is sourced from PubChem (CID 87960645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).