[3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide

C42H60N2 — CID 87819274

IUPAC[3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC#CC1=C(c2cc(CCCCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(C)cc(C)c2)=C1CC
InChIInChI=1S/C42H60N2/c1-7-11-14-17-18-19-20-23-26-40-39(10-4)41(37-28-33(5)27-34(6)29-37)44(43)42(40)38-31-35(24-21-15-12-8-2)30-36(32-38)25-22-16-13-9-3/h27-32H,7-22,24-25H2,1-6H3
InChIKeyKQBMGQDNYBADMJ-UHFFFAOYSA-N
MW592.96 g/mol
LogP12.88
Rot. Bonds19

About [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide

[3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819274) has the molecular formula C42H60N2 and a molecular weight of 592.96 g/mol. Its IUPAC name is [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87819274
Molecular FormulaC42H60N2
Molecular Weight592.96 g/mol
Exact Mass592.48
IUPAC Name[3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC#CC1=C(c2cc(CCCCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(C)cc(C)c2)=C1CC
InChIInChI=1S/C42H60N2/c1-7-11-14-17-18-19-20-23-26-40-39(10-4)41(37-28-33(5)27-34(6)29-37)44(43)42(40)38-31-35(24-21-15-12-8-2)30-36(32-38)25-22-16-13-9-3/h27-32H,7-22,24-25H2,1-6H3
InChIKeyKQBMGQDNYBADMJ-UHFFFAOYSA-N
XLogP12.88
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 512.88
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide
CID 87820586
[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818741
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821081
[3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819593
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818656
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
[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-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820834
[2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)
CID 87820821

Frequently Asked Questions

What is the IUPAC name of [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide (CID 87819274) is [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC#CC1=C(c2cc(CCCCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(C)cc(C)c2)=C1CC.
What is the InChIKey of [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is KQBMGQDNYBADMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2/c1-7-11-14-17-18-19-20-23-26-40-39(10-4)41(37-28-33(5)27-34(6)29-37)44(43)42(40)38-31-35(24-21-15-12-8-2)30-36(32-38)25-22-16-13-9-3/h27-32H,7-22,24-25H2,1-6H3.
What are the key properties of [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
[3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 592.96 g/mol, XLogP of 12.88, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).