[3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C61H98N2 — CID 87819593

About [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819593) has the molecular formula C61H98N2 and a molecular weight of 859.47 g/mol. Its IUPAC name is [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819593
• Molecular Formula: C61H98N2
• Molecular Weight: 859.47 g/mol
• Exact Mass: 858.77
• IUPAC Name: [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCC#CC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)=C1CCCCCCCC
• InChI: InChI=1S/C61H98N2/c1-9-17-25-27-29-37-45-59-58(44-36-28-26-18-10-2)60(54-46-50(38-30-19-11-3)56(42-34-23-15-7)51(47-54)39-31-20-12-4)63(62)61(59)55-48-52(40-32-21-13-5)57(43-35-24-16-8)53(49-55)41-33-22-14-6/h46-49H,9-35,37-43,45H2,1-8H3
• InChIKey: NYFVQHWBWWLQRF-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 25.31 Ų
• Rotatable Bonds: 36
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.47
LogP ≤ 5	19.59
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 [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819593) is [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCC#CC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)=C1CCCCCCCC.

What is the InChIKey of [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is NYFVQHWBWWLQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H98N2/c1-9-17-25-27-29-37-45-59-58(44-36-28-26-18-10-2)60(54-46-50(38-30-19-11-3)56(42-34-23-15-7)51(47-54)39-31-20-12-4)63(62)61(59)55-48-52(40-32-21-13-5)57(43-35-24-16-8)53(49-55)41-33-22-14-6/h46-49H,9-35,37-43,45H2,1-8H3.

What are the key properties of [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 859.47 g/mol, XLogP of 19.59, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hept-1-ynyl-4-octyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).