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

C46H72N2 — CID 87819713

IUPAC[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(CCCCCC)cc(C2=C(CC)C(CCCC)=C(c3cc(CCCCCC)cc(CCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C46H72N2/c1-7-13-18-22-26-37-31-38(27-23-19-14-8-2)34-41(33-37)45-43(12-6)44(30-17-11-5)46(48(45)47)42-35-39(28-24-20-15-9-3)32-40(36-42)29-25-21-16-10-4/h31-36H,7-30H2,1-6H3
InChIKeyTYUZYKGRKPHROK-UHFFFAOYSA-N
MW653.10 g/mol
LogP14.95
Rot. Bonds26

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

[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819713) has the molecular formula C46H72N2 and a molecular weight of 653.10 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87819713
Molecular FormulaC46H72N2
Molecular Weight653.10 g/mol
Exact Mass652.57
IUPAC Name[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(CCCCCC)cc(C2=C(CC)C(CCCC)=C(c3cc(CCCCCC)cc(CCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C46H72N2/c1-7-13-18-22-26-37-31-38(27-23-19-14-8-2)34-41(33-37)45-43(12-6)44(30-17-11-5)46(48(45)47)42-35-39(28-24-20-15-9-3)32-40(36-42)29-25-21-16-10-4/h31-36H,7-30H2,1-6H3
InChIKeyTYUZYKGRKPHROK-UHFFFAOYSA-N
XLogP14.95
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 514.95
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

[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-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819932
[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
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87820528
[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
[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87817117
[2,5-bis(3-butyl-5-octylphenyl)-3-ethyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadec-1-yne)
CID 87820821
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87820670
[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

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide (CID 87819713) is [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cc(CCCCCC)cc(C2=C(CC)C(CCCC)=C(c3cc(CCCCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is TYUZYKGRKPHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2/c1-7-13-18-22-26-37-31-38(27-23-19-14-8-2)34-41(33-37)45-43(12-6)44(30-17-11-5)46(48(45)47)42-35-39(28-24-20-15-9-3)32-40(36-42)29-25-21-16-10-4/h31-36H,7-30H2,1-6H3.
What are the key properties of [3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 653.10 g/mol, XLogP of 14.95, 26 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-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).