[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium

C62H102N2Pd — CID 87821507

IUPAC[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium
SMILESCC=CCCCc1ccccc1C1=C(CC)C(CCCCCCCCCCCCCCCCCCCCCCC)=C(c2cccc(CCCCCCCCCCCCCCC)c2)[N+]1=[N-].[Pd]
InChIInChI=1S/C62H102N2.Pd/c1-5-9-12-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-43-53-60-58(8-4)62(59-52-45-44-50-56(59)49-42-14-11-7-3)64(63)61(60)57-51-46-48-55(54-57)47-41-39-37-35-33-31-22-20-18-16-13-10-6-2;/h7,11,44-46,48,50-52,54H,5-6,8-10,12-43,47,49,53H2,1-4H3;
InChIKeyAINGQVJHOVXQSS-UHFFFAOYSA-N
MW981.93 g/mol
LogP21.40
Rot. Bonds43

About [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium

[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium (PubChem CID 87821507) has the molecular formula C62H102N2Pd and a molecular weight of 981.93 g/mol. Its IUPAC name is [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium.

Molecular Properties

Compound Name[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium
PubChem CID87821507
Molecular FormulaC62H102N2Pd
Molecular Weight981.93 g/mol
Exact Mass980.71
IUPAC Name[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium
SMILESCC=CCCCc1ccccc1C1=C(CC)C(CCCCCCCCCCCCCCCCCCCCCCC)=C(c2cccc(CCCCCCCCCCCCCCC)c2)[N+]1=[N-].[Pd]
InChIInChI=1S/C62H102N2.Pd/c1-5-9-12-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-43-53-60-58(8-4)62(59-52-45-44-50-56(59)49-42-14-11-7-3)64(63)61(60)57-51-46-48-55(54-57)47-41-39-37-35-33-31-22-20-18-16-13-10-6-2;/h7,11,44-46,48,50-52,54H,5-6,8-10,12-43,47,49,53H2,1-4H3;
InChIKeyAINGQVJHOVXQSS-UHFFFAOYSA-N
XLogP21.40
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.93
LogP ≤ 521.40
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
CID 87819322
[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87822738
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
CID 173204464
[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819726
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium?
The IUPAC name of [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium (CID 87821507) is [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium.
What is the SMILES notation for [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium?
The canonical SMILES for [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium is CC=CCCCc1ccccc1C1=C(CC)C(CCCCCCCCCCCCCCCCCCCCCCC)=C(c2cccc(CCCCCCCCCCCCCCC)c2)[N+]1=[N-].[Pd].
What is the InChIKey of [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium?
The InChIKey is AINGQVJHOVXQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H102N2.Pd/c1-5-9-12-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-43-53-60-58(8-4)62(59-52-45-44-50-56(59)49-42-14-11-7-3)64(63)61(60)57-51-46-48-55(54-57)47-41-39-37-35-33-31-22-20-18-16-13-10-6-2;/h7,11,44-46,48,50-52,54H,5-6,8-10,12-43,47,49,53H2,1-4H3;.
What are the key properties of [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium?
[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium has a molecular weight of 981.93 g/mol, XLogP of 21.40, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium is sourced from PubChem (CID 87821507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).