[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide

C40H60N2 — CID 87819081

IUPAC[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(C2=CC=C(c3cc(CC)c(CC)c(CC)c3)[N+]2=[N-])cc(CCCCCC)c1CCCCCC
InChIInChI=1S/C40H60N2/c1-7-13-16-19-22-33-29-36(30-34(23-20-17-14-8-2)38(33)24-21-18-15-9-3)40-26-25-39(42(40)41)35-27-31(10-4)37(12-6)32(11-5)28-35/h25-30H,7-24H2,1-6H3
InChIKeyHMUUJEKSPFTURD-UHFFFAOYSA-N
MW568.93 g/mol
LogP12.17
Rot. Bonds20

About [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide

[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819081) has the molecular formula C40H60N2 and a molecular weight of 568.93 g/mol. Its IUPAC name is [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87819081
Molecular FormulaC40H60N2
Molecular Weight568.93 g/mol
Exact Mass568.48
IUPAC Name[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCc1cc(C2=CC=C(c3cc(CC)c(CC)c(CC)c3)[N+]2=[N-])cc(CCCCCC)c1CCCCCC
InChIInChI=1S/C40H60N2/c1-7-13-16-19-22-33-29-36(30-34(23-20-17-14-8-2)38(33)24-21-18-15-9-3)40-26-25-39(42(40)41)35-27-31(10-4)37(12-6)32(11-5)28-35/h25-30H,7-24H2,1-6H3
InChIKeyHMUUJEKSPFTURD-UHFFFAOYSA-N
XLogP12.17
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.93
LogP ≤ 512.17
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

[2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);palladium(2+)
CID 87817628
[4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821734
[3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817930
[3-butyl-2,5-bis(3,5-diethyl-4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819308
[3-butyl-2,5-bis(3,5-dibutyl-4-hexadecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818797
[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
CID 87818973
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
[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
bis(dimethylazanide);[3-henicosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819666
[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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819081) is [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cc(C2=CC=C(c3cc(CC)c(CC)c(CC)c3)[N+]2=[N-])cc(CCCCCC)c1CCCCCC.
What is the InChIKey of [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is HMUUJEKSPFTURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2/c1-7-13-16-19-22-33-29-36(30-34(23-20-17-14-8-2)38(33)24-21-18-15-9-3)40-26-25-39(42(40)41)35-27-31(10-4)37(12-6)32(11-5)28-35/h25-30H,7-24H2,1-6H3.
What are the key properties of [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 568.93 g/mol, XLogP of 12.17, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,5-triethylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).