[2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)

C109H198N2Ni — CID 87818945

About [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)

[2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) (PubChem CID 87818945) has the molecular formula C109H198N2Ni and a molecular weight of 1595.49 g/mol. Its IUPAC name is [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane).

Molecular Properties

• Compound Name: [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
• PubChem CID: 87818945
• Molecular Formula: C109H198N2Ni
• Molecular Weight: 1595.49 g/mol
• Exact Mass: 1593.49
• IUPAC Name: [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
• SMILES: CCCCCCCCCC=CC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C51H80N2.2C29H59.Ni/c1-8-15-22-23-24-25-26-27-28-33-45-40-50(46-36-41(29-16-9-2)48(34-20-13-6)42(37-46)30-17-10-3)53(52)51(45)47-38-43(31-18-11-4)49(35-21-14-7)44(39-47)32-19-12-5;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28,33,36-40H,8-27,29-32,34-35H2,1-7H3;2*1,3-29H2,2H3;/q;2*-1;+2
• InChIKey: PZXMNRMOJSYVDV-UHFFFAOYSA-N
• XLogP: 38.98
• TPSA: 25.31 Ų
• Rotatable Bonds: 81
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1595.49
LogP ≤ 5	38.98
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?

The IUPAC name of [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) (CID 87818945) is [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane).

What is the SMILES notation for [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?

The canonical SMILES for [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) is CCCCCCCCCC=CC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?

The InChIKey is PZXMNRMOJSYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80N2.2C29H59.Ni/c1-8-15-22-23-24-25-26-27-28-33-45-40-50(46-36-41(29-16-9-2)48(34-20-13-6)42(37-46)30-17-10-3)53(52)51(45)47-38-43(31-18-11-4)49(35-21-14-7)44(39-47)32-19-12-5;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28,33,36-40H,8-27,29-32,34-35H2,1-7H3;2*1,3-29H2,2H3;/q;2*-1;+2.

What are the key properties of [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?

[2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) has a molecular weight of 1595.49 g/mol, XLogP of 38.98, 81 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(3,4,5-tributylphenyl)-3-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) is sourced from PubChem (CID 87818945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).