[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide

C45H66N2 — CID 87820586

IUPAC[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CC
InChIInChI=1S/C45H66N2/c1-5-9-12-15-16-17-18-19-20-21-22-23-26-29-43-42(8-4)44(40-34-30-38(31-35-40)27-24-13-10-6-2)47(46)45(43)41-36-32-39(33-37-41)28-25-14-11-7-3/h30-37H,5-25,27-28H2,1-4H3
InChIKeyPORXAJPXVXIDHG-UHFFFAOYSA-N
MW635.04 g/mol
LogP14.22
Rot. Bonds24

About [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide

[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820586) has the molecular formula C45H66N2 and a molecular weight of 635.04 g/mol. Its IUPAC name is [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87820586
Molecular FormulaC45H66N2
Molecular Weight635.04 g/mol
Exact Mass634.52
IUPAC Name[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CC
InChIInChI=1S/C45H66N2/c1-5-9-12-15-16-17-18-19-20-21-22-23-26-29-43-42(8-4)44(40-34-30-38(31-35-40)27-24-13-10-6-2)47(46)45(43)41-36-32-39(33-37-41)28-25-14-11-7-3/h30-37H,5-25,27-28H2,1-4H3
InChIKeyPORXAJPXVXIDHG-UHFFFAOYSA-N
XLogP14.22
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.04
LogP ≤ 514.22
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

[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
[3-dec-1-ynyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87819274
[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87822164
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87821544
[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166658
[3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819593

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide (CID 87820586) is [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCC#CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CC.
What is the InChIKey of [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is PORXAJPXVXIDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N2/c1-5-9-12-15-16-17-18-19-20-21-22-23-26-29-43-42(8-4)44(40-34-30-38(31-35-40)27-24-13-10-6-2)47(46)45(43)41-36-32-39(33-37-41)28-25-14-11-7-3/h30-37H,5-25,27-28H2,1-4H3.
What are the key properties of [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 635.04 g/mol, XLogP of 14.22, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).