[2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide

C69H116N2 — CID 87817851

About [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817851) has the molecular formula C69H116N2 and a molecular weight of 973.70 g/mol. Its IUPAC name is [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87817851
• Molecular Formula: C69H116N2
• Molecular Weight: 973.70 g/mol
• Exact Mass: 972.91
• IUPAC Name: [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)cc(CCCCC)c2)=C1CCCCCC
• InChI: InChI=1S/C69H116N2/c1-7-13-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-47-53-67-66(52-46-20-14-8-2)68(64-56-60(48-42-15-9-3)54-61(57-64)49-43-16-10-4)71(70)69(67)65-58-62(50-44-17-11-5)55-63(59-65)51-45-18-12-6/h47,53-59H,7-46,48-52H2,1-6H3
• InChIKey: VHXKGLBRSDRKNX-UHFFFAOYSA-N
• XLogP: 23.70
• TPSA: 25.31 Ų
• Rotatable Bonds: 48
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.70
LogP ≤ 5	23.70
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 [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide (CID 87817851) is [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)cc(CCCCC)c2)=C1CCCCCC.

What is the InChIKey of [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is VHXKGLBRSDRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H116N2/c1-7-13-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-47-53-67-66(52-46-20-14-8-2)68(64-56-60(48-42-15-9-3)54-61(57-64)49-43-16-10-4)71(70)69(67)65-58-62(50-44-17-11-5)55-63(59-65)51-45-18-12-6/h47,53-59H,7-46,48-52H2,1-6H3.

What are the key properties of [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide?

[2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 973.70 g/mol, XLogP of 23.70, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).