[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel

C50H80N2Ni — CID 87818858

About [3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel

[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87818858) has the molecular formula C50H80N2Ni and a molecular weight of 767.90 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
• PubChem CID: 87818858
• Molecular Formula: C50H80N2Ni
• Molecular Weight: 767.90 g/mol
• Exact Mass: 766.57
• IUPAC Name: [3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel
• SMILES: CCCCCCCCC1=C(c2cc(CCCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)cc(CCCCCC)c2)=C1CCCC.[Ni]
• InChI: InChI=1S/C50H80N2.Ni/c1-7-13-19-22-23-28-34-48-47(33-18-12-6)49(45-37-41(29-24-16-10-4)35-43(39-45)31-26-20-14-8-2)52(51)50(48)46-38-42(30-25-17-11-5)36-44(40-46)32-27-21-15-9-3;/h35-40H,7-34H2,1-6H3
• InChIKey: QBMPRFUDLMHOFN-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 25.31 Ų
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.90
LogP ≤ 5	16.51
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-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel?

The IUPAC name of [3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel (CID 87818858) is [3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel.

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

The canonical SMILES for [3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCCCCC1=C(c2cc(CCCCC)cc(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)cc(CCCCCC)c2)=C1CCCC.[Ni].

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

The InChIKey is QBMPRFUDLMHOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N2.Ni/c1-7-13-19-22-23-28-34-48-47(33-18-12-6)49(45-37-41(29-24-16-10-4)35-43(39-45)31-26-20-14-8-2)52(51)50(48)46-38-42(30-25-17-11-5)36-44(40-46)32-27-21-15-9-3;/h35-40H,7-34H2,1-6H3;.

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

[3-butyl-2,5-bis(3-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 767.90 g/mol, XLogP of 16.51, 30 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-hexyl-5-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87818858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).