[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide

C72H120N2 — CID 87818818

IUPAC[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCC=CCC(CCCC)CCc1ccccc1C1=CC(CCCCCC)=C(c2ccccc2CCC(CC=CCCCCCCCCCCCCCCC)CCCC)[N+]1=[N-]
InChIInChI=1S/C72H120N2/c1-6-11-16-19-21-23-25-27-29-31-33-35-37-39-41-43-52-64(50-14-9-4)59-61-66-54-46-48-57-69(66)71-63-68(56-45-18-13-8-3)72(74(71)73)70-58-49-47-55-67(70)62-60-65(51-15-10-5)53-44-42-40-38-36-34-32-30-28-26-24-22-20-17-12-7-2/h41-44,46-49,54-55,57-58,63-65H,6-40,45,50-53,56,59-62H2,1-5H3
InChIKeyWCTHYSPIKZBFPS-UHFFFAOYSA-N
MW1013.77 g/mol
LogP24.79
Rot. Bonds51

About [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818818) has the molecular formula C72H120N2 and a molecular weight of 1013.77 g/mol. Its IUPAC name is [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818818
Molecular FormulaC72H120N2
Molecular Weight1013.77 g/mol
Exact Mass1012.95
IUPAC Name[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCC=CCC(CCCC)CCc1ccccc1C1=CC(CCCCCC)=C(c2ccccc2CCC(CC=CCCCCCCCCCCCCCCC)CCCC)[N+]1=[N-]
InChIInChI=1S/C72H120N2/c1-6-11-16-19-21-23-25-27-29-31-33-35-37-39-41-43-52-64(50-14-9-4)59-61-66-54-46-48-57-69(66)71-63-68(56-45-18-13-8-3)72(74(71)73)70-58-49-47-55-67(70)62-60-65(51-15-10-5)53-44-42-40-38-36-34-32-30-28-26-24-22-20-17-12-7-2/h41-44,46-49,54-55,57-58,63-65H,6-40,45,50-53,56,59-62H2,1-5H3
InChIKeyWCTHYSPIKZBFPS-UHFFFAOYSA-N
XLogP24.79
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.77
LogP ≤ 524.79
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821652
[5-(3-butylphenyl)-2-(2-octacos-3-enylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819516
[3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol
CID 87822641
[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817468
[3-hexyl-2,5-bis(2-tricos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87820173
[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87822738
[3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87823319
[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel
CID 87820053
[2-(2-dodec-4-ynylphenyl)-3-octyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817332
[3-butyl-2,5-bis(2-hex-3-enyl-5-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide;methanidylbenzene;palladium(2+)
CID 87823188
[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822027
[2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87820696

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87818818) is [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCC=CCC(CCCC)CCc1ccccc1C1=CC(CCCCCC)=C(c2ccccc2CCC(CC=CCCCCCCCCCCCCCCC)CCCC)[N+]1=[N-].
What is the InChIKey of [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is WCTHYSPIKZBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H120N2/c1-6-11-16-19-21-23-25-27-29-31-33-35-37-39-41-43-52-64(50-14-9-4)59-61-66-54-46-48-57-69(66)71-63-68(56-45-18-13-8-3)72(74(71)73)70-58-49-47-55-67(70)62-60-65(51-15-10-5)53-44-42-40-38-36-34-32-30-28-26-24-22-20-17-12-7-2/h41-44,46-49,54-55,57-58,63-65H,6-40,45,50-53,56,59-62H2,1-5H3.
What are the key properties of [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1013.77 g/mol, XLogP of 24.79, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[2-(3-butylhenicos-5-enyl)phenyl]-3-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).