[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide

C92H156N2 — CID 87818038

IUPAC[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCC#CCC(CCCCC)CCc1ccccc1C1=C(CCCC)C(CCCCCCCC)=C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCCCCCCCC)CCCCC)[N+]1=[N-]
InChIInChI=1S/C92H156N2/c1-7-13-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-62-71-83(69-60-16-10-4)79-81-85-73-65-67-76-87(85)91-89(75-18-12-6)90(78-64-59-24-21-15-9-3)92(94(91)93)88-77-68-66-74-86(88)82-80-84(70-61-17-11-5)72-63-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-14-8-2/h65-68,73-74,76-77,83-84H,7-56,59-61,64,69-72,75,78-82H2,1-6H3
InChIKeyMVZKIFWYSKZLMY-UHFFFAOYSA-N
MW1290.27 g/mol
LogP31.49
Rot. Bonds66

About [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide

[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818038) has the molecular formula C92H156N2 and a molecular weight of 1290.27 g/mol. Its IUPAC name is [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide
PubChem CID87818038
Molecular FormulaC92H156N2
Molecular Weight1290.27 g/mol
Exact Mass1289.23
IUPAC Name[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCC#CCC(CCCCC)CCc1ccccc1C1=C(CCCC)C(CCCCCCCC)=C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCCCCCCCC)CCCCC)[N+]1=[N-]
InChIInChI=1S/C92H156N2/c1-7-13-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-62-71-83(69-60-16-10-4)79-81-85-73-65-67-76-87(85)91-89(75-18-12-6)90(78-64-59-24-21-15-9-3)92(94(91)93)88-77-68-66-74-86(88)82-80-84(70-61-17-11-5)72-63-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-14-8-2/h65-68,73-74,76-77,83-84H,7-56,59-61,64,69-72,75,78-82H2,1-6H3
InChIKeyMVZKIFWYSKZLMY-UHFFFAOYSA-N
XLogP31.49
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds66
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.27
LogP ≤ 531.49
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

[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820913
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
CID 173204464
[3-butyl-2,5-bis[2-(3,5-dihexyldodec-4-enyl)phenyl]-4-pentylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820236
[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel
CID 87820053
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[2,5-bis[2-(3,5-diethyloctadec-4-enyl)phenyl]-3-hept-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817311
[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87822738
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
CID 87819322
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide (CID 87818038) is [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCC#CCC(CCCCC)CCc1ccccc1C1=C(CCCC)C(CCCCCCCC)=C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCCCCCCCC)CCCCC)[N+]1=[N-].
What is the InChIKey of [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is MVZKIFWYSKZLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H156N2/c1-7-13-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-62-71-83(69-60-16-10-4)79-81-85-73-65-67-76-87(85)91-89(75-18-12-6)90(78-64-59-24-21-15-9-3)92(94(91)93)88-77-68-66-74-86(88)82-80-84(70-61-17-11-5)72-63-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-14-8-2/h65-68,73-74,76-77,83-84H,7-56,59-61,64,69-72,75,78-82H2,1-6H3.
What are the key properties of [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1290.27 g/mol, XLogP of 31.49, 66 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).