[2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)

C60H102N2Pd — CID 87817628

IUPAC[2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)
SMILESCCc1cc(C2=CC=C(c3cc(CC)c(CC)c(CC)c3)[N+]2=[N-])cc(CC)c1CC.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C28H36N2.2C16H33.Pd/c1-7-19-15-23(16-20(8-2)25(19)11-5)27-13-14-28(30(27)29)24-17-21(9-3)26(12-6)22(10-4)18-24;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h13-18H,7-12H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2
InChIKeyBHBARHQFWUGKRD-UHFFFAOYSA-N
MW957.91 g/mol
LogP20.09
Rot. Bonds34

About [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)

[2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+) (PubChem CID 87817628) has the molecular formula C60H102N2Pd and a molecular weight of 957.91 g/mol. Its IUPAC name is [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+).

Molecular Properties

Compound Name[2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)
PubChem CID87817628
Molecular FormulaC60H102N2Pd
Molecular Weight957.91 g/mol
Exact Mass956.71
IUPAC Name[2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)
SMILESCCc1cc(C2=CC=C(c3cc(CC)c(CC)c(CC)c3)[N+]2=[N-])cc(CC)c1CC.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C28H36N2.2C16H33.Pd/c1-7-19-15-23(16-20(8-2)25(19)11-5)27-13-14-28(30(27)29)24-17-21(9-3)26(12-6)22(10-4)18-24;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h13-18H,7-12H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2
InChIKeyBHBARHQFWUGKRD-UHFFFAOYSA-N
XLogP20.09
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.91
LogP ≤ 520.09
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+) 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

[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819081
[3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817930
[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
CID 87817289
[4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821734
[3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87819248
[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)
CID 87820243
[2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87818945
[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468
[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87820137
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
[3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87817100
[3-butyl-4-pentyl-2,5-bis(4-pentyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)
CID 87818913

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)?
The IUPAC name of [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+) (CID 87817628) is [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+).
What is the SMILES notation for [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)?
The canonical SMILES for [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+) is CCc1cc(C2=CC=C(c3cc(CC)c(CC)c(CC)c3)[N+]2=[N-])cc(CC)c1CC.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Pd+2].
What is the InChIKey of [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)?
The InChIKey is BHBARHQFWUGKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2.2C16H33.Pd/c1-7-19-15-23(16-20(8-2)25(19)11-5)27-13-14-28(30(27)29)24-17-21(9-3)26(12-6)22(10-4)18-24;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h13-18H,7-12H2,1-6H3;2*1,3-16H2,2H3;/q;2*-1;+2.
What are the key properties of [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)?
[2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+) has a molecular weight of 957.91 g/mol, XLogP of 20.09, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+) is sourced from PubChem (CID 87817628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).