[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C52H84N2 — CID 87818583

About [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818583) has the molecular formula C52H84N2 and a molecular weight of 737.26 g/mol. Its IUPAC name is [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818583
• Molecular Formula: C52H84N2
• Molecular Weight: 737.26 g/mol
• Exact Mass: 736.66
• IUPAC Name: [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC
• InChI: InChI=1S/C52H84N2/c1-9-17-25-31-43-39-46(40-44(32-26-18-10-2)48(43)35-27-19-11-3)52-50(36-28-20-12-4)49(34-24-16-8)51(54(52)53)45-37-41(29-21-13-5)47(33-23-15-7)42(38-45)30-22-14-6/h37-40H,9-36H2,1-8H3
• InChIKey: ZCFVOTJYVSTQRR-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 25.31 Ų
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.26
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818583) is [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.

What is the InChIKey of [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is ZCFVOTJYVSTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N2/c1-9-17-25-31-43-39-46(40-44(32-26-18-10-2)48(43)35-27-19-11-3)52-50(36-28-20-12-4)49(34-24-16-8)51(54(52)53)45-37-41(29-21-13-5)47(33-23-15-7)42(38-45)30-22-14-6/h37-40H,9-36H2,1-8H3.

What are the key properties of [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 737.26 g/mol, XLogP of 16.85, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).