[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide

C58H96N2 — CID 87819932

IUPAC[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cc(CCCCCCCC)cc(C2=C(CCCC)C(CCCCCC)=C(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C58H96N2/c1-7-13-19-24-28-32-37-49-43-50(38-33-29-25-20-14-8-2)46-53(45-49)57-55(41-18-12-6)56(42-36-23-17-11-5)58(60(57)59)54-47-51(39-34-30-26-21-15-9-3)44-52(48-54)40-35-31-27-22-16-10-4/h43-48H,7-42H2,1-6H3
InChIKeyHKQNTYCEIZOGQQ-UHFFFAOYSA-N
MW821.42 g/mol
LogP19.63
Rot. Bonds38

About [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819932) has the molecular formula C58H96N2 and a molecular weight of 821.42 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87819932
Molecular FormulaC58H96N2
Molecular Weight821.42 g/mol
Exact Mass820.76
IUPAC Name[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCc1cc(CCCCCCCC)cc(C2=C(CCCC)C(CCCCCC)=C(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C58H96N2/c1-7-13-19-24-28-32-37-49-43-50(38-33-29-25-20-14-8-2)46-53(45-49)57-55(41-18-12-6)56(42-36-23-17-11-5)58(60(57)59)54-47-51(39-34-30-26-21-15-9-3)44-52(48-54)40-35-31-27-22-16-10-4/h43-48H,7-42H2,1-6H3
InChIKeyHKQNTYCEIZOGQQ-UHFFFAOYSA-N
XLogP19.63
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.42
LogP ≤ 519.63
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
CID 87817044
[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
CID 87818515
[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87818858
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87821347
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87820528
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87819713
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821081
[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818741
butane;[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dipentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87821344
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87821070
butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817527

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87819932) is [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cc(CCCCCCCC)cc(C2=C(CCCC)C(CCCCCC)=C(c3cc(CCCCCCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is HKQNTYCEIZOGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H96N2/c1-7-13-19-24-28-32-37-49-43-50(38-33-29-25-20-14-8-2)46-53(45-49)57-55(41-18-12-6)56(42-36-23-17-11-5)58(60(57)59)54-47-51(39-34-30-26-21-15-9-3)44-52(48-54)40-35-31-27-22-16-10-4/h43-48H,7-42H2,1-6H3.
What are the key properties of [3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 821.42 g/mol, XLogP of 19.63, 38 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(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).