[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide

C61H102N2 — CID 87818973

IUPAC[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCCCCCC
InChIInChI=1S/C61H102N2/c1-9-17-25-27-29-30-31-32-33-35-37-45-59-58(44-36-34-28-26-18-10-2)60(54-46-50(38-19-11-3)56(42-23-15-7)51(47-54)39-20-12-4)63(62)61(59)55-48-52(40-21-13-5)57(43-24-16-8)53(49-55)41-22-14-6/h46-49H,9-45H2,1-8H3
InChIKeyCQNFCBYXHLQPPL-UHFFFAOYSA-N
MW863.50 g/mol
LogP20.36
Rot. Bonds39

About [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide

[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818973) has the molecular formula C61H102N2 and a molecular weight of 863.50 g/mol. Its IUPAC name is [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818973
Molecular FormulaC61H102N2
Molecular Weight863.50 g/mol
Exact Mass862.80
IUPAC Name[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCCCCCC
InChIInChI=1S/C61H102N2/c1-9-17-25-27-29-30-31-32-33-35-37-45-59-58(44-36-34-28-26-18-10-2)60(54-46-50(38-19-11-3)56(42-23-15-7)51(47-54)39-20-12-4)63(62)61(59)55-48-52(40-21-13-5)57(43-24-16-8)53(49-55)41-22-14-6/h46-49H,9-45H2,1-8H3
InChIKeyCQNFCBYXHLQPPL-UHFFFAOYSA-N
XLogP20.36
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.50
LogP ≤ 520.36
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-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818583
[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87822236
[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87819484
[4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818416
[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87820137
[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468
[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820647
[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
CID 87817289
[3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819036
[3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818953
[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817120
[3-butyl-4-pentyl-2,5-bis(4-pentyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)
CID 87818913

Frequently Asked Questions

What is the IUPAC name of [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide (CID 87818973) is [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCCCCCC.
What is the InChIKey of [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is CQNFCBYXHLQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H102N2/c1-9-17-25-27-29-30-31-32-33-35-37-45-59-58(44-36-34-28-26-18-10-2)60(54-46-50(38-19-11-3)56(42-23-15-7)51(47-54)39-20-12-4)63(62)61(59)55-48-52(40-21-13-5)57(43-24-16-8)53(49-55)41-22-14-6/h46-49H,9-45H2,1-8H3.
What are the key properties of [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide?
[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 863.50 g/mol, XLogP of 20.36, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).