[3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel

C44H68I2N2Ni — CID 87823072

About [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel

[3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel (PubChem CID 87823072) has the molecular formula C44H68I2N2Ni and a molecular weight of 937.54 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel.

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel
• PubChem CID: 87823072
• Molecular Formula: C44H68I2N2Ni
• Molecular Weight: 937.54 g/mol
• Exact Mass: 936.28
• IUPAC Name: [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel
• SMILES: CCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1.I[Ni]I
• InChI: InChI=1S/C44H68N2.2HI.Ni/c1-8-15-22-34-29-39(30-35(23-16-9-2)41(34)27-20-13-6)43-33-38(26-19-12-5)44(46(43)45)40-31-36(24-17-10-3)42(28-21-14-7)37(32-40)25-18-11-4;;;/h29-33H,8-28H2,1-7H3;2*1H;/q;;;+2/p-2
• InChIKey: FTFMORZLRANMIK-UHFFFAOYSA-L
• XLogP: 15.50
• TPSA: 25.31 Ų
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.54
LogP ≤ 5	15.50
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel?

The IUPAC name of [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel (CID 87823072) is [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel.

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

The canonical SMILES for [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel is CCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1.I[Ni]I.

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

The InChIKey is FTFMORZLRANMIK-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H68N2.2HI.Ni/c1-8-15-22-34-29-39(30-35(23-16-9-2)41(34)27-20-13-6)43-33-38(26-19-12-5)44(46(43)45)40-31-36(24-17-10-3)42(28-21-14-7)37(32-40)25-18-11-4;;;/h29-33H,8-28H2,1-7H3;2*1H;/q;;;+2/p-2.

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

[3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel has a molecular weight of 937.54 g/mol, XLogP of 15.50, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;diiodonickel is sourced from PubChem (CID 87823072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).