2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione

C51H54F2O4S — CID 59342755

IUPAC2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione
SMILESCCCCCc1c(F)cc(-c2cc(Sc3ccc(-c4cc(C)c(OCC5CCC(CCCCC)CC5)c(C)c4)cc3)c3c(c2O)C(=O)c2ccccc2C3=O)cc1F
InChIInChI=1S/C51H54F2O4S/c1-5-7-9-13-33-17-19-34(20-18-33)30-57-51-31(3)25-36(26-32(51)4)35-21-23-38(24-22-35)58-45-29-42(37-27-43(52)41(44(53)28-37)16-10-8-6-2)50(56)47-46(45)48(54)39-14-11-12-15-40(39)49(47)55/h11-12,14-15,21-29,33-34,56H,5-10,13,16-20,30H2,1-4H3
InChIKeyFPIXXNHSWMTEKL-UHFFFAOYSA-N
MW801.05 g/mol
LogP14.05
Rot. Bonds15

About 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione

2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione (PubChem CID 59342755) has the molecular formula C51H54F2O4S and a molecular weight of 801.05 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione
PubChem CID59342755
Molecular FormulaC51H54F2O4S
Molecular Weight801.05 g/mol
Exact Mass800.37
IUPAC Name2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione
SMILESCCCCCc1c(F)cc(-c2cc(Sc3ccc(-c4cc(C)c(OCC5CCC(CCCCC)CC5)c(C)c4)cc3)c3c(c2O)C(=O)c2ccccc2C3=O)cc1F
InChIInChI=1S/C51H54F2O4S/c1-5-7-9-13-33-17-19-34(20-18-33)30-57-51-31(3)25-36(26-32(51)4)35-21-23-38(24-22-35)58-45-29-42(37-27-43(52)41(44(53)28-37)16-10-8-6-2)50(56)47-46(45)48(54)39-14-11-12-15-40(39)49(47)55/h11-12,14-15,21-29,33-34,56H,5-10,13,16-20,30H2,1-4H3
InChIKeyFPIXXNHSWMTEKL-UHFFFAOYSA-N
XLogP14.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 514.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione?
The IUPAC name of 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione (CID 59342755) is 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione?
The canonical SMILES for 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione is CCCCCc1c(F)cc(-c2cc(Sc3ccc(-c4cc(C)c(OCC5CCC(CCCCC)CC5)c(C)c4)cc3)c3c(c2O)C(=O)c2ccccc2C3=O)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione?
The InChIKey is FPIXXNHSWMTEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54F2O4S/c1-5-7-9-13-33-17-19-34(20-18-33)30-57-51-31(3)25-36(26-32(51)4)35-21-23-38(24-22-35)58-45-29-42(37-27-43(52)41(44(53)28-37)16-10-8-6-2)50(56)47-46(45)48(54)39-14-11-12-15-40(39)49(47)55/h11-12,14-15,21-29,33-34,56H,5-10,13,16-20,30H2,1-4H3.
What are the key properties of 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione?
2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione has a molecular weight of 801.05 g/mol, XLogP of 14.05, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-pentylphenyl)-4-[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl-1-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 59342755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).