[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

C33H46N2 — CID 87818631

IUPAC[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cccc(C2=CC(CCCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C33H46N2/c1-4-7-10-13-17-27-19-15-22-29(24-27)32-26-31(21-12-9-6-3)33(35(32)34)30-23-16-20-28(25-30)18-14-11-8-5-2/h15-16,19-20,22-26H,4-14,17-18,21H2,1-3H3
InChIKeyVXJQTPHXWSZCHM-UHFFFAOYSA-N
MW470.75 g/mol
LogP10.31
Rot. Bonds16

About [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818631) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818631
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cccc(C2=CC(CCCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C33H46N2/c1-4-7-10-13-17-27-19-15-22-29(24-27)32-26-31(21-12-9-6-3)33(35(32)34)30-23-16-20-28(25-30)18-14-11-8-5-2/h15-16,19-20,22-26H,4-14,17-18,21H2,1-3H3
InChIKeyVXJQTPHXWSZCHM-UHFFFAOYSA-N
XLogP10.31
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 510.31
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

[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
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[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
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87818799
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87818631) is [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cccc(C2=CC(CCCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is VXJQTPHXWSZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2/c1-4-7-10-13-17-27-19-15-22-29(24-27)32-26-31(21-12-9-6-3)33(35(32)34)30-23-16-20-28(25-30)18-14-11-8-5-2/h15-16,19-20,22-26H,4-14,17-18,21H2,1-3H3.
What are the key properties of [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 470.75 g/mol, XLogP of 10.31, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).