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

C40H52NiO4S — CID 173450828

IUPAC2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide
SMILESCCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.[Ni+2].[O-]c1ccccc1.[O-]c1ccccc1
InChIInChI=1S/C28H42O2S.2C6H6O.Ni/c1-7-9-11-17-27(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;2*7-6-4-2-1-3-5-6;/h13-16,19-20,29-30H,7-12,17-18H2,1-6H3;2*1-5,7H;/q;;;+2/p-2
InChIKeyASLIVYSNDQPKML-UHFFFAOYSA-L
MW687.61 g/mol
LogP10.48
Rot. Bonds12

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

2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide (PubChem CID 173450828) has the molecular formula C40H52NiO4S and a molecular weight of 687.61 g/mol. Its IUPAC name is 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide.

Molecular Properties

Compound Name2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide
PubChem CID173450828
Molecular FormulaC40H52NiO4S
Molecular Weight687.61 g/mol
Exact Mass686.29
IUPAC Name2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide
SMILESCCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.[Ni+2].[O-]c1ccccc1.[O-]c1ccccc1
InChIInChI=1S/C28H42O2S.2C6H6O.Ni/c1-7-9-11-17-27(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;2*7-6-4-2-1-3-5-6;/h13-16,19-20,29-30H,7-12,17-18H2,1-6H3;2*1-5,7H;/q;;;+2/p-2
InChIKeyASLIVYSNDQPKML-UHFFFAOYSA-L
XLogP10.48
TPSA86.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.61
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
CID 87330010
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
2-(2-methylheptan-2-yl)-4-(2-phenylpropan-2-yl)phenol
CID 54404925
5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
4-[5-(2-methyloctan-2-yl)-2-phenylphenyl]phenol
CID 174529240
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
2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol
CID 22715282
1-ethyl-3-[[2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]phenyl]methyl]urea
CID 11596397
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426
4-(2-phenyloctan-2-yl)phenol
CID 174541966

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide?
The IUPAC name of 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide (CID 173450828) is 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide.
What is the SMILES notation for 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide?
The canonical SMILES for 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide is CCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1.[Ni+2].[O-]c1ccccc1.[O-]c1ccccc1.
What is the InChIKey of 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide?
The InChIKey is ASLIVYSNDQPKML-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H42O2S.2C6H6O.Ni/c1-7-9-11-17-27(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;2*7-6-4-2-1-3-5-6;/h13-16,19-20,29-30H,7-12,17-18H2,1-6H3;2*1-5,7H;/q;;;+2/p-2.
What are the key properties of 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide?
2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide has a molecular weight of 687.61 g/mol, XLogP of 10.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide is sourced from PubChem (CID 173450828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).