nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene

C28H42NiS — CID 87071455

IUPACnickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
SMILESCCCCCCCCc1ccccc1Sc1ccccc1CCCCCCCC.[Ni]
InChIInChI=1S/C28H42S.Ni/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;/h15-18,21-24H,3-14,19-20H2,1-2H3;
InChIKeyTXIYCNRKHPXJMW-UHFFFAOYSA-N
MW469.40 g/mol
LogP9.64
Rot. Bonds16

About nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene

nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene (PubChem CID 87071455) has the molecular formula C28H42NiS and a molecular weight of 469.40 g/mol. Its IUPAC name is nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene.

Molecular Properties

Compound Namenickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
PubChem CID87071455
Molecular FormulaC28H42NiS
Molecular Weight469.40 g/mol
Exact Mass468.24
IUPAC Namenickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
SMILESCCCCCCCCc1ccccc1Sc1ccccc1CCCCCCCC.[Ni]
InChIInChI=1S/C28H42S.Ni/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;/h15-18,21-24H,3-14,19-20H2,1-2H3;
InChIKeyTXIYCNRKHPXJMW-UHFFFAOYSA-N
XLogP9.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-octyl-2-phenylsulfanylbenzene
CID 174593627
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1-ethyl-2-henicosylbenzene
CID 141174443
1-butyl-2-(disulfanyl)benzene
CID 88545056
1,2-didecylbenzene;phosphonous acid
CID 70526437
2-dodecylphenol
CID 160834917
1-butyl-2-propan-2-ylsulfanylbenzene
CID 142056517

Frequently Asked Questions

What is the IUPAC name of nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene?
The IUPAC name of nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene (CID 87071455) is nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene.
What is the SMILES notation for nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene?
The canonical SMILES for nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene is CCCCCCCCc1ccccc1Sc1ccccc1CCCCCCCC.[Ni].
What is the InChIKey of nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene?
The InChIKey is TXIYCNRKHPXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42S.Ni/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;/h15-18,21-24H,3-14,19-20H2,1-2H3;.
What are the key properties of nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene?
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene has a molecular weight of 469.40 g/mol, XLogP of 9.64, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene is sourced from PubChem (CID 87071455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).