[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)

C104H190N2Ni — CID 87818799

IUPAC[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCCCCCCCCCC)=C(c3cccc(CCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C76H132N2.2C14H29.Ni/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-49-52-55-60-70-62-58-65-72(67-70)75-69-74(64-57-54-51-48-21-18-15-12-9-6-3)76(78(75)77)73-66-59-63-71(68-73)61-56-53-50-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h58-59,62-63,65-69H,4-57,60-61,64H2,1-3H3;2*1,3-14H2,2H3;/q;2*-1;+2
InChIKeyPRPIPNWJYSDEJO-UHFFFAOYSA-N
MW1527.37 g/mol
LogP38.13
Rot. Bonds81

About [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)

[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) (PubChem CID 87818799) has the molecular formula C104H190N2Ni and a molecular weight of 1527.37 g/mol. Its IUPAC name is [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane).

Molecular Properties

Compound Name[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
PubChem CID87818799
Molecular FormulaC104H190N2Ni
Molecular Weight1527.37 g/mol
Exact Mass1525.43
IUPAC Name[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCCCCCCCCCC)=C(c3cccc(CCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C76H132N2.2C14H29.Ni/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-49-52-55-60-70-62-58-65-72(67-70)75-69-74(64-57-54-51-48-21-18-15-12-9-6-3)76(78(75)77)73-66-59-63-71(68-73)61-56-53-50-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h58-59,62-63,65-69H,4-57,60-61,64H2,1-3H3;2*1,3-14H2,2H3;/q;2*-1;+2
InChIKeyPRPIPNWJYSDEJO-UHFFFAOYSA-N
XLogP38.13
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds81
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001527.37
LogP ≤ 538.13
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

[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
CID 87819006
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820160
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[2,5-bis(3-ethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87821048

Frequently Asked Questions

What is the IUPAC name of [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?
The IUPAC name of [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) (CID 87818799) is [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane).
What is the SMILES notation for [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?
The canonical SMILES for [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) is CCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCCCCCCCCCC)=C(c3cccc(CCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?
The InChIKey is PRPIPNWJYSDEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H132N2.2C14H29.Ni/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-49-52-55-60-70-62-58-65-72(67-70)75-69-74(64-57-54-51-48-21-18-15-12-9-6-3)76(78(75)77)73-66-59-63-71(68-73)61-56-53-50-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2;2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h58-59,62-63,65-69H,4-57,60-61,64H2,1-3H3;2*1,3-14H2,2H3;/q;2*-1;+2.
What are the key properties of [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)?
[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) has a molecular weight of 1527.37 g/mol, XLogP of 38.13, 81 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane) is sourced from PubChem (CID 87818799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).