bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C72H128N2NiO2 — CID 87818653

IUPACbis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)=C1.CCCCO.CCCCO.[Ni]
InChIInChI=1S/C64H108N2.2C4H10O.Ni/c1-8-15-22-23-24-25-26-27-28-29-30-31-32-33-34-41-46-58-53-63(59-49-54(42-35-16-9-2)61(47-39-20-13-6)55(50-59)43-36-17-10-3)66(65)64(58)60-51-56(44-37-18-11-4)62(48-40-21-14-7)57(52-60)45-38-19-12-5;2*1-2-3-4-5;/h49-53H,8-48H2,1-7H3;2*5H,2-4H2,1H3;
InChIKeyMQKQXCCUUAYMDA-UHFFFAOYSA-N
MW1112.52 g/mol
LogP23.09
Rot. Bonds47

About bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818653) has the molecular formula C72H128N2NiO2 and a molecular weight of 1112.52 g/mol. Its IUPAC name is bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Namebis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87818653
Molecular FormulaC72H128N2NiO2
Molecular Weight1112.52 g/mol
Exact Mass1110.93
IUPAC Namebis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)=C1.CCCCO.CCCCO.[Ni]
InChIInChI=1S/C64H108N2.2C4H10O.Ni/c1-8-15-22-23-24-25-26-27-28-29-30-31-32-33-34-41-46-58-53-63(59-49-54(42-35-16-9-2)61(47-39-20-13-6)55(50-59)43-36-17-10-3)66(65)64(58)60-51-56(44-37-18-11-4)62(48-40-21-14-7)57(52-60)45-38-19-12-5;2*1-2-3-4-5;/h49-53H,8-48H2,1-7H3;2*5H,2-4H2,1H3;
InChIKeyMQKQXCCUUAYMDA-UHFFFAOYSA-N
XLogP23.09
TPSA65.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.52
LogP ≤ 523.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818653) is bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)=C1.CCCCO.CCCCO.[Ni].
What is the InChIKey of bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is MQKQXCCUUAYMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H108N2.2C4H10O.Ni/c1-8-15-22-23-24-25-26-27-28-29-30-31-32-33-34-41-46-58-53-63(59-49-54(42-35-16-9-2)61(47-39-20-13-6)55(50-59)43-36-17-10-3)66(65)64(58)60-51-56(44-37-18-11-4)62(48-40-21-14-7)57(52-60)45-38-19-12-5;2*1-2-3-4-5;/h49-53H,8-48H2,1-7H3;2*5H,2-4H2,1H3;.
What are the key properties of bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1112.52 g/mol, XLogP of 23.09, 47 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);nickel;[3-octadecyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).