[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide

C42H60N2 — CID 87818153

IUPAC[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCC#CC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1
InChIInChI=1S/C42H60N2/c1-4-7-10-13-14-15-16-17-18-19-20-23-30-40-35-41(38-31-24-28-36(33-38)26-21-11-8-5-2)44(43)42(40)39-32-25-29-37(34-39)27-22-12-9-6-3/h24-25,28-29,31-35H,4-22,26-27H2,1-3H3
InChIKeyTZULYZZTEDTYQE-UHFFFAOYSA-N
MW592.96 g/mol
LogP13.05
Rot. Bonds22

About [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818153) has the molecular formula C42H60N2 and a molecular weight of 592.96 g/mol. Its IUPAC name is [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87818153
Molecular FormulaC42H60N2
Molecular Weight592.96 g/mol
Exact Mass592.48
IUPAC Name[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCC#CC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1
InChIInChI=1S/C42H60N2/c1-4-7-10-13-14-15-16-17-18-19-20-23-30-40-35-41(38-31-24-28-36(33-38)26-21-11-8-5-2)44(43)42(40)39-32-25-29-37(34-39)27-22-12-9-6-3/h24-25,28-29,31-35H,4-22,26-27H2,1-3H3
InChIKeyTZULYZZTEDTYQE-UHFFFAOYSA-N
XLogP13.05
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 513.05
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

[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[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
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
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
[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822027
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide (CID 87818153) is [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCC#CC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1.
What is the InChIKey of [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is TZULYZZTEDTYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2/c1-4-7-10-13-14-15-16-17-18-19-20-23-30-40-35-41(38-31-24-28-36(33-38)26-21-11-8-5-2)44(43)42(40)39-32-25-29-37(34-39)27-22-12-9-6-3/h24-25,28-29,31-35H,4-22,26-27H2,1-3H3.
What are the key properties of [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide?
[2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 592.96 g/mol, XLogP of 13.05, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-hexylphenyl)-3-tetradec-1-ynylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).