[3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide

C60H100N2 — CID 87818304

About [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818304) has the molecular formula C60H100N2 and a molecular weight of 849.47 g/mol. Its IUPAC name is [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818304
• Molecular Formula: C60H100N2
• Molecular Weight: 849.47 g/mol
• Exact Mass: 848.79
• IUPAC Name: [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1
• InChI: InChI=1S/C60H100N2/c1-8-12-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-55-49-59(56-45-50(5)52(7)51(6)46-56)62(61)60(55)57-47-53(41-13-9-2)58(44-15-11-4)54(48-57)42-14-10-3/h45-49H,8-44H2,1-7H3
• InChIKey: YOSBRKGQAKBAES-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 25.31 Ų
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.47
LogP ≤ 5	20.38
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-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818304) is [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1.

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

The InChIKey is YOSBRKGQAKBAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H100N2/c1-8-12-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-55-49-59(56-45-50(5)52(7)51(6)46-56)62(61)60(55)57-47-53(41-13-9-2)58(44-15-11-4)54(48-57)42-14-10-3/h45-49H,8-44H2,1-7H3.

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

[3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 849.47 g/mol, XLogP of 20.38, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-nonacosyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).