[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide

C44H68N2 — CID 87817044

IUPAC[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCCC
InChIInChI=1S/C44H68N2/c1-7-13-19-21-27-41-42(28-22-20-14-8-2)44(40-33-37(25-17-11-5)30-38(34-40)26-18-12-6)46(45)43(41)39-31-35(23-15-9-3)29-36(32-39)24-16-10-4/h29-34H,7-28H2,1-6H3
InChIKeyBWMGVOWBRNVOCN-UHFFFAOYSA-N
MW625.04 g/mol
LogP14.17
Rot. Bonds24

About [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817044) has the molecular formula C44H68N2 and a molecular weight of 625.04 g/mol. Its IUPAC name is [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87817044
Molecular FormulaC44H68N2
Molecular Weight625.04 g/mol
Exact Mass624.54
IUPAC Name[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCCC
InChIInChI=1S/C44H68N2/c1-7-13-19-21-27-41-42(28-22-20-14-8-2)44(40-33-37(25-17-11-5)30-38(34-40)26-18-12-6)46(45)43(41)39-31-35(23-15-9-3)29-36(32-39)24-16-10-4/h29-34H,7-28H2,1-6H3
InChIKeyBWMGVOWBRNVOCN-UHFFFAOYSA-N
XLogP14.17
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 514.17
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-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819932
[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-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
CID 87820528
[3-butyl-2,5-bis(3,5-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
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
[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818741

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide (CID 87817044) is [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCCC.
What is the InChIKey of [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is BWMGVOWBRNVOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2/c1-7-13-19-21-27-41-42(28-22-20-14-8-2)44(40-33-37(25-17-11-5)30-38(34-40)26-18-12-6)46(45)43(41)39-31-35(23-15-9-3)29-36(32-39)24-16-10-4/h29-34H,7-28H2,1-6H3.
What are the key properties of [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 625.04 g/mol, XLogP of 14.17, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).