bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel

C56H84NiO4S2 — CID 87330010

IUPACbis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
SMILESCCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.CCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.[Ni]
InChIInChI=1S/2C28H42O2S.Ni/c2*1-7-9-11-17-27(3,4)21-13-15-23(29)25(19-21)31-26-20-22(14-16-24(26)30)28(5,6)18-12-10-8-2;/h2*13-16,19-20,29-30H,7-12,17-18H2,1-6H3;
InChIKeyAQIFKLAHFNMPKS-UHFFFAOYSA-N
MW944.11 g/mol
LogP17.93
Rot. Bonds24

About bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel

bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel (PubChem CID 87330010) has the molecular formula C56H84NiO4S2 and a molecular weight of 944.11 g/mol. Its IUPAC name is bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel.

Molecular Properties

Compound Namebis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
PubChem CID87330010
Molecular FormulaC56H84NiO4S2
Molecular Weight944.11 g/mol
Exact Mass942.52
IUPAC Namebis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
SMILESCCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.CCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.[Ni]
InChIInChI=1S/2C28H42O2S.Ni/c2*1-7-9-11-17-27(3,4)21-13-15-23(29)25(19-21)31-26-20-22(14-16-24(26)30)28(5,6)18-12-10-8-2;/h2*13-16,19-20,29-30H,7-12,17-18H2,1-6H3;
InChIKeyAQIFKLAHFNMPKS-UHFFFAOYSA-N
XLogP17.93
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.11
LogP ≤ 517.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide
CID 173450828
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
5-(2-methyloctan-2-yl)-2-pyridin-4-ylphenol
CID 135505763
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426
5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929
2-(2-methylheptan-2-yl)-4-(2-phenylpropan-2-yl)phenol
CID 54404925
1-ethyl-4-(2-methylheptan-2-yl)benzene
CID 54310984
4-(2-hydroxyheptan-2-yl)phenol
CID 83075318
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel?
The IUPAC name of bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel (CID 87330010) is bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel.
What is the SMILES notation for bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel?
The canonical SMILES for bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel is CCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.CCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.[Ni].
What is the InChIKey of bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel?
The InChIKey is AQIFKLAHFNMPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H42O2S.Ni/c2*1-7-9-11-17-27(3,4)21-13-15-23(29)25(19-21)31-26-20-22(14-16-24(26)30)28(5,6)18-12-10-8-2;/h2*13-16,19-20,29-30H,7-12,17-18H2,1-6H3;.
What are the key properties of bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel?
bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel has a molecular weight of 944.11 g/mol, XLogP of 17.93, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel is sourced from PubChem (CID 87330010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).