[4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide

C72H120N2 — CID 87818656

About [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide

[4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818656) has the molecular formula C72H120N2 and a molecular weight of 1013.77 g/mol. Its IUPAC name is [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818656
• Molecular Formula: C72H120N2
• Molecular Weight: 1013.77 g/mol
• Exact Mass: 1012.95
• IUPAC Name: [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCCCC
• InChI: InChI=1S/C72H120N2/c1-9-17-25-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-56-70-69(55-47-29-21-13-5)72(74(73)71(70)65-57-61(49-22-14-6)67(53-24-16-8)62(58-65)50-23-15-7)66-59-63(51-44-26-18-10-2)68(54-46-28-20-12-4)64(60-66)52-45-27-19-11-3/h57-60H,9-47,49-55H2,1-8H3
• InChIKey: JAVSJBIAMLHLKX-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 25.31 Ų
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.77
LogP ≤ 5	23.88
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818656) is [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCCCC.

What is the InChIKey of [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is JAVSJBIAMLHLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H120N2/c1-9-17-25-30-31-32-33-34-35-36-37-38-39-40-41-42-43-48-56-70-69(55-47-29-21-13-5)72(74(73)71(70)65-57-61(49-22-14-6)67(53-24-16-8)62(58-65)50-23-15-7)66-59-63(51-44-26-18-10-2)68(54-46-28-20-12-4)64(60-66)52-45-27-19-11-3/h57-60H,9-47,49-55H2,1-8H3.

What are the key properties of [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1013.77 g/mol, XLogP of 23.88, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).