[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)

C104H190N2Ni — CID 87818468

About [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)

[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+) (PubChem CID 87818468) has the molecular formula C104H190N2Ni and a molecular weight of 1527.37 g/mol. Its IUPAC name is [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
• PubChem CID: 87818468
• Molecular Formula: C104H190N2Ni
• Molecular Weight: 1527.37 g/mol
• Exact Mass: 1525.43
• IUPAC Name: [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
• SMILES: CCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C62H104N2.2C21H43.Ni/c1-9-17-25-32-39-51-47-55(48-52(40-33-26-18-10-2)57(51)44-36-29-21-13-5)61-59(43-24-16-8)60(46-38-31-23-15-7)62(64(61)63)56-49-53(41-34-27-19-11-3)58(45-37-30-22-14-6)54(50-56)42-35-28-20-12-4;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h47-50H,9-46H2,1-8H3;2*1,3-21H2,2H3;/q;2*-1;+2
• InChIKey: BEPFGOTXDLOETD-UHFFFAOYSA-N
• XLogP: 37.26
• TPSA: 25.31 Ų
• Rotatable Bonds: 76
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.37
LogP ≤ 5	37.26
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 [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)?

The IUPAC name of [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+) (CID 87818468) is [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+).

What is the SMILES notation for [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)?

The canonical SMILES for [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+) is CCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)?

The InChIKey is BEPFGOTXDLOETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H104N2.2C21H43.Ni/c1-9-17-25-32-39-51-47-55(48-52(40-33-26-18-10-2)57(51)44-36-29-21-13-5)61-59(43-24-16-8)60(46-38-31-23-15-7)62(64(61)63)56-49-53(41-34-27-19-11-3)58(45-37-30-22-14-6)54(50-56)42-35-28-20-12-4;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h47-50H,9-46H2,1-8H3;2*1,3-21H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)?

[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+) has a molecular weight of 1527.37 g/mol, XLogP of 37.26, 76 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+) is sourced from PubChem (CID 87818468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).