[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)

C141H264N2Ni — CID 87817362

IUPAC[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc(C2=CC(CCCCC)=C(c3cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C133H246N2.2C4H9.Ni/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-84-88-92-96-100-104-109-113-125-118-126(114-110-105-101-97-93-89-85-81-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)121-130(120-125)132-124-129(117-108-15-10-5)133(135(132)134)131-122-127(115-111-106-102-98-94-90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)119-128(123-131)116-112-107-103-99-95-91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4;2*1-3-4-2;/h118-124H,6-117H2,1-5H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyPUCRYVLVVFQVMG-UHFFFAOYSA-N
MW2046.37 g/mol
LogP52.13
Rot. Bonds116

About [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)

[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) (PubChem CID 87817362) has the molecular formula C141H264N2Ni and a molecular weight of 2046.37 g/mol. Its IUPAC name is [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+).

Molecular Properties

Compound Name[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
PubChem CID87817362
Molecular FormulaC141H264N2Ni
Molecular Weight2046.37 g/mol
Exact Mass2044.01
IUPAC Name[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc(C2=CC(CCCCC)=C(c3cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C133H246N2.2C4H9.Ni/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-84-88-92-96-100-104-109-113-125-118-126(114-110-105-101-97-93-89-85-81-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)121-130(120-125)132-124-129(117-108-15-10-5)133(135(132)134)131-122-127(115-111-106-102-98-94-90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)119-128(123-131)116-112-107-103-99-95-91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4;2*1-3-4-2;/h118-124H,6-117H2,1-5H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyPUCRYVLVVFQVMG-UHFFFAOYSA-N
XLogP52.13
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds116
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002046.37
LogP ≤ 552.13
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

butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817914
[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87819828
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
CID 87822894
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87821645
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
[3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87818074

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?
The IUPAC name of [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) (CID 87817362) is [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+).
What is the SMILES notation for [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?
The canonical SMILES for [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc(C2=CC(CCCCC)=C(c3cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCC.[CH2-]CCC.[Ni+2].
What is the InChIKey of [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?
The InChIKey is PUCRYVLVVFQVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H246N2.2C4H9.Ni/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-84-88-92-96-100-104-109-113-125-118-126(114-110-105-101-97-93-89-85-81-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)121-130(120-125)132-124-129(117-108-15-10-5)133(135(132)134)131-122-127(115-111-106-102-98-94-90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)119-128(123-131)116-112-107-103-99-95-91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4;2*1-3-4-2;/h118-124H,6-117H2,1-5H3;2*1,3-4H2,2H3;/q;2*-1;+2.
What are the key properties of [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)?
[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) has a molecular weight of 2046.37 g/mol, XLogP of 52.13, 116 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+) is sourced from PubChem (CID 87817362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).