[2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol

C110H154N4Ni2O2 — CID 173204599

About [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol

[2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol (PubChem CID 173204599) has the molecular formula C110H154N4Ni2O2 and a molecular weight of 1681.85 g/mol. Its IUPAC name is [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol.

Molecular Properties

• Compound Name: [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol
• PubChem CID: 173204599
• Molecular Formula: C110H154N4Ni2O2
• Molecular Weight: 1681.85 g/mol
• Exact Mass: 1679.08
• IUPAC Name: [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol
• SMILES: CCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1CCCCCCCC.CCCCCCCCc1cccc(C2=C(CCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.OCc1ccccc1.OCc1ccccc1.[Ni+2].[Ni]
• InChI: InChI=1S/C44H68N2.C38H56N2.2C7H8O.2C7H7.2Ni/c1-5-9-13-16-19-22-27-38-28-25-29-40(36-38)44-42(31-24-21-18-15-11-7-3)41(30-23-20-17-14-10-6-2)43(46(44)45)39-34-32-37(33-35-39)26-12-8-4;1-5-9-13-14-15-18-21-32-22-19-23-34(30-32)38-36(25-17-11-7-3)35(24-16-10-6-2)37(40(38)39)33-28-26-31(27-29-33)20-12-8-4;2*8-6-7-4-2-1-3-5-7;2*1-7-5-3-2-4-6-7;;/h25,28-29,32-36H,5-24,26-27,30-31H2,1-4H3;19,22-23,26-30H,5-18,20-21,24-25H2,1-4H3;2*1-5,8H,6H2;2*3-6H,1H3;;/q;;;;2*-1;;+2
• InChIKey: LAQCMVPDUHOVJQ-UHFFFAOYSA-N
• XLogP: 32.81
• TPSA: 91.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 48
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1681.85
LogP ≤ 5	32.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol?

The IUPAC name of [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol (CID 173204599) is [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol.

What is the SMILES notation for [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol?

The canonical SMILES for [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol is CCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1CCCCCCCC.CCCCCCCCc1cccc(C2=C(CCCCC)C(CCCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])c1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.OCc1ccccc1.OCc1ccccc1.[Ni+2].[Ni].

What is the InChIKey of [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol?

The InChIKey is LAQCMVPDUHOVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2.C38H56N2.2C7H8O.2C7H7.2Ni/c1-5-9-13-16-19-22-27-38-28-25-29-40(36-38)44-42(31-24-21-18-15-11-7-3)41(30-23-20-17-14-10-6-2)43(46(44)45)39-34-32-37(33-35-39)26-12-8-4;1-5-9-13-14-15-18-21-32-22-19-23-34(30-32)38-36(25-17-11-7-3)35(24-16-10-6-2)37(40(38)39)33-28-26-31(27-29-33)20-12-8-4;2*8-6-7-4-2-1-3-5-7;2*1-7-5-3-2-4-6-7;;/h25,28-29,32-36H,5-24,26-27,30-31H2,1-4H3;19,22-23,26-30H,5-18,20-21,24-25H2,1-4H3;2*1-5,8H,6H2;2*3-6H,1H3;;/q;;;;2*-1;;+2.

What are the key properties of [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol?

[2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol has a molecular weight of 1681.85 g/mol, XLogP of 32.81, 48 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-butylphenyl)-3,4-dioctyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;[2-(4-butylphenyl)-5-(3-octylphenyl)-3,4-dipentylpyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel;nickel(2+);phenylmethanol is sourced from PubChem (CID 173204599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).