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

C49H78N2 — CID 87818416

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

[4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818416) has the molecular formula C49H78N2 and a molecular weight of 695.18 g/mol. Its IUPAC name is [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818416
• Molecular Formula: C49H78N2
• Molecular Weight: 695.18 g/mol
• Exact Mass: 694.62
• IUPAC Name: [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCC
• InChI: InChI=1S/C49H78N2/c1-9-17-22-23-24-25-33-47-46(32-21-13-5)48(42-34-38(26-14-6)44(28-16-8)39(35-42)27-15-7)51(50)49(47)43-36-40(29-18-10-2)45(31-20-12-4)41(37-43)30-19-11-3/h34-37H,9-33H2,1-8H3
• InChIKey: DTNLRJLDPVJWPS-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 25.31 Ų
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.18
LogP ≤ 5	15.68
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 [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818416) is [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCC.

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

The InChIKey is DTNLRJLDPVJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N2/c1-9-17-22-23-24-25-33-47-46(32-21-13-5)48(42-34-38(26-14-6)44(28-16-8)39(35-42)27-15-7)51(50)49(47)43-36-40(29-18-10-2)45(31-20-12-4)41(37-43)30-19-11-3/h34-37H,9-33H2,1-8H3.

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

[4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 695.18 g/mol, XLogP of 15.68, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).