[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide

C72H124N2 — CID 87819632

IUPAC[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C72H124N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-56-66-58-54-61-68(63-66)71-65-70(60-9-6-3)72(74(71)73)69-62-55-59-67(64-69)57-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h54-55,58-59,61-65H,4-53,56-57,60H2,1-3H3
InChIKeyFXIPJAYEYFGJIJ-UHFFFAOYSA-N
MW1017.80 g/mol
LogP25.53
Rot. Bonds55

About [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819632) has the molecular formula C72H124N2 and a molecular weight of 1017.80 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87819632
Molecular FormulaC72H124N2
Molecular Weight1017.80 g/mol
Exact Mass1016.98
IUPAC Name[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1
InChIInChI=1S/C72H124N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-56-66-58-54-61-68(63-66)71-65-70(60-9-6-3)72(74(71)73)69-62-55-59-67(64-69)57-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h54-55,58-59,61-65H,4-53,56-57,60H2,1-3H3
InChIKeyFXIPJAYEYFGJIJ-UHFFFAOYSA-N
XLogP25.53
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds55
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.80
LogP ≤ 525.53
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
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
[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
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819632) is [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCCCCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.
What is the InChIKey of [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is FXIPJAYEYFGJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H124N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-56-66-58-54-61-68(63-66)71-65-70(60-9-6-3)72(74(71)73)69-62-55-59-67(64-69)57-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h54-55,58-59,61-65H,4-53,56-57,60H2,1-3H3.
What are the key properties of [3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1017.80 g/mol, XLogP of 25.53, 55 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-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).