[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)

C91H164N2Pd — CID 87821992

IUPAC[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)
SMILESCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C33H46N2.2C29H59.Pd/c1-5-9-13-23-31-30(22-12-8-4)32(28-20-14-18-26(24-28)16-10-6-2)35(34)33(31)29-21-15-19-27(25-29)17-11-7-3;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h14-15,18-21,24-25H,5-13,16-17,22-23H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2
InChIKeyVRPRQRCDKSZAIY-UHFFFAOYSA-N
MW1392.75 g/mol
LogP33.06
Rot. Bonds67

About [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)

[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+) (PubChem CID 87821992) has the molecular formula C91H164N2Pd and a molecular weight of 1392.75 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+).

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)
PubChem CID87821992
Molecular FormulaC91H164N2Pd
Molecular Weight1392.75 g/mol
Exact Mass1391.19
IUPAC Name[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)
SMILESCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C33H46N2.2C29H59.Pd/c1-5-9-13-23-31-30(22-12-8-4)32(28-20-14-18-26(24-28)16-10-6-2)35(34)33(31)29-21-15-19-27(25-29)17-11-7-3;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h14-15,18-21,24-25H,5-13,16-17,22-23H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2
InChIKeyVRPRQRCDKSZAIY-UHFFFAOYSA-N
XLogP33.06
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds67
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.75
LogP ≤ 533.06
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'}

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Related Compounds

[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(henicosane);palladium(2+)
CID 87821069
butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819737
[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
CID 87817556
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)
CID 87820131
[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820865
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87819811

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)?
The IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+) (CID 87821992) is [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+).
What is the SMILES notation for [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)?
The canonical SMILES for [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+) is CCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2].
What is the InChIKey of [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)?
The InChIKey is VRPRQRCDKSZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2.2C29H59.Pd/c1-5-9-13-23-31-30(22-12-8-4)32(28-20-14-18-26(24-28)16-10-6-2)35(34)33(31)29-21-15-19-27(25-29)17-11-7-3;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h14-15,18-21,24-25H,5-13,16-17,22-23H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)?
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+) has a molecular weight of 1392.75 g/mol, XLogP of 33.06, 67 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+) is sourced from PubChem (CID 87821992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).