[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)

C47H72N2Ni — CID 87821185

IUPAC[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
SMILESCCC#CC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2]
InChIInChI=1S/C35H46N2.2C6H13.Ni/c1-5-9-13-15-22-33-32(21-12-8-4)34(30-25-23-28(24-26-30)18-14-10-6-2)37(36)35(33)31-20-16-19-29(27-31)17-11-7-3;2*1-3-5-6-4-2;/h16,19-20,23-27H,5-11,13-15,17-18,22H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2
InChIKeyCRGPWEZYQWKTJS-UHFFFAOYSA-N
MW723.80 g/mol
LogP15.11
Rot. Bonds20

About [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)

[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) (PubChem CID 87821185) has the molecular formula C47H72N2Ni and a molecular weight of 723.80 g/mol. Its IUPAC name is [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+).

Molecular Properties

Compound Name[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
PubChem CID87821185
Molecular FormulaC47H72N2Ni
Molecular Weight723.80 g/mol
Exact Mass722.50
IUPAC Name[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
SMILESCCC#CC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2]
InChIInChI=1S/C35H46N2.2C6H13.Ni/c1-5-9-13-15-22-33-32(21-12-8-4)34(30-25-23-28(24-26-30)18-14-10-6-2)37(36)35(33)31-20-16-19-29(27-31)17-11-7-3;2*1-3-5-6-4-2;/h16,19-20,23-27H,5-11,13-15,17-18,22H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2
InChIKeyCRGPWEZYQWKTJS-UHFFFAOYSA-N
XLogP15.11
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.80
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
The IUPAC name of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) (CID 87821185) is [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+).
What is the SMILES notation for [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
The canonical SMILES for [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) is CCC#CC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2].
What is the InChIKey of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
The InChIKey is CRGPWEZYQWKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2.2C6H13.Ni/c1-5-9-13-15-22-33-32(21-12-8-4)34(30-25-23-28(24-26-30)18-14-10-6-2)37(36)35(33)31-20-16-19-29(27-31)17-11-7-3;2*1-3-5-6-4-2;/h16,19-20,23-27H,5-11,13-15,17-18,22H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2.
What are the key properties of [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) has a molecular weight of 723.80 g/mol, XLogP of 15.11, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) is sourced from PubChem (CID 87821185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).