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

C99H178N2Ni — CID 87817728

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

[3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) (PubChem CID 87817728) has the molecular formula C99H178N2Ni and a molecular weight of 1455.22 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
• PubChem CID: 87817728
• Molecular Formula: C99H178N2Ni
• Molecular Weight: 1455.22 g/mol
• Exact Mass: 1453.33
• IUPAC Name: [3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
• SMILES: CCCCCCCCCC=CC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C41H60N2.2C29H59.Ni/c1-5-9-13-14-15-16-17-18-21-31-39-38(30-12-8-4)40(36-28-22-26-34(32-36)24-19-10-6-2)43(42)41(39)37-29-23-27-35(33-37)25-20-11-7-3;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;/h21-23,26-29,31-33H,5-20,24-25,30H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2
• InChIKey: BXMMCWGFQKSYLT-UHFFFAOYSA-N
• XLogP: 35.95
• TPSA: 25.31 Ų
• Rotatable Bonds: 74
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.22
LogP ≤ 5	35.95
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-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?

The IUPAC name of [3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) (CID 87817728) is [3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane).

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

The canonical SMILES for [3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) is CCCCCCCCCC=CC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].

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

The InChIKey is BXMMCWGFQKSYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N2.2C29H59.Ni/c1-5-9-13-14-15-16-17-18-21-31-39-38(30-12-8-4)40(36-28-22-26-34(32-36)24-19-10-6-2)43(42)41(39)37-29-23-27-35(33-37)25-20-11-7-3;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;/h21-23,26-29,31-33H,5-20,24-25,30H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2.

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

[3-butyl-2,5-bis(3-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) has a molecular weight of 1455.22 g/mol, XLogP of 35.95, 74 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-pentylphenyl)-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) is sourced from PubChem (CID 87817728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).