2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol

C55H62O2S2 — CID 139256826

IUPAC2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1cc(SC2CCCCCC2Sc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C55H62O2S2/c1-52(2,38-24-14-9-15-25-38)42-34-44(54(5,6)40-28-18-11-19-29-40)50(56)48(36-42)58-46-32-22-13-23-33-47(46)59-49-37-43(53(3,4)39-26-16-10-17-27-39)35-45(51(49)57)55(7,8)41-30-20-12-21-31-41/h9-12,14-21,24-31,34-37,46-47,56-57H,13,22-23,32-33H2,1-8H3
InChIKeyXZYKRCALFYSMOY-UHFFFAOYSA-N
MW819.23 g/mol
LogP14.99
Rot. Bonds12

About 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol

2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol (PubChem CID 139256826) has the molecular formula C55H62O2S2 and a molecular weight of 819.23 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol
PubChem CID139256826
Molecular FormulaC55H62O2S2
Molecular Weight819.23 g/mol
Exact Mass818.42
IUPAC Name2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1cc(SC2CCCCCC2Sc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C55H62O2S2/c1-52(2,38-24-14-9-15-25-38)42-34-44(54(5,6)40-28-18-11-19-29-40)50(56)48(36-42)58-46-32-22-13-23-33-47(46)59-49-37-43(53(3,4)39-26-16-10-17-27-39)35-45(51(49)57)55(7,8)41-30-20-12-21-31-41/h9-12,14-21,24-31,34-37,46-47,56-57H,13,22-23,32-33H2,1-8H3
InChIKeyXZYKRCALFYSMOY-UHFFFAOYSA-N
XLogP14.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.23
LogP ≤ 514.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol (CID 139256826) is 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol is CC(C)(c1ccccc1)c1cc(SC2CCCCCC2Sc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol?
The InChIKey is XZYKRCALFYSMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62O2S2/c1-52(2,38-24-14-9-15-25-38)42-34-44(54(5,6)40-28-18-11-19-29-40)50(56)48(36-42)58-46-32-22-13-23-33-47(46)59-49-37-43(53(3,4)39-26-16-10-17-27-39)35-45(51(49)57)55(7,8)41-30-20-12-21-31-41/h9-12,14-21,24-31,34-37,46-47,56-57H,13,22-23,32-33H2,1-8H3.
What are the key properties of 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol?
2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol has a molecular weight of 819.23 g/mol, XLogP of 14.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 139256826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).