1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione

C47H47FO3S2 — CID 58969639

IUPAC1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(OC)cc6)c4C5=O)cc3)c(F)c2)CC1
InChIInChI=1S/C47H47FO3S2/c1-3-4-5-6-7-8-11-31-16-18-32(19-17-31)34-22-29-38(41(48)30-34)33-20-25-36(26-21-33)52-42-14-9-12-39-44(42)46(49)40-13-10-15-43(45(40)47(39)50)53-37-27-23-35(51-2)24-28-37/h9-10,12-15,20-32H,3-8,11,16-19H2,1-2H3
InChIKeyCSLGYIJOHPXFAC-UHFFFAOYSA-N
MW743.02 g/mol
LogP13.60
Rot. Bonds14

About 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione

1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione (PubChem CID 58969639) has the molecular formula C47H47FO3S2 and a molecular weight of 743.02 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
PubChem CID58969639
Molecular FormulaC47H47FO3S2
Molecular Weight743.02 g/mol
Exact Mass742.30
IUPAC Name1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(OC)cc6)c4C5=O)cc3)c(F)c2)CC1
InChIInChI=1S/C47H47FO3S2/c1-3-4-5-6-7-8-11-31-16-18-32(19-17-31)34-22-29-38(41(48)30-34)33-20-25-36(26-21-33)52-42-14-9-12-39-44(42)46(49)40-13-10-15-43(45(40)47(39)50)53-37-27-23-35(51-2)24-28-37/h9-10,12-15,20-32H,3-8,11,16-19H2,1-2H3
InChIKeyCSLGYIJOHPXFAC-UHFFFAOYSA-N
XLogP13.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.02
LogP ≤ 513.60
H-Bond Donors ≤ 50
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 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione (CID 58969639) is 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione is CCCCCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(OC)cc6)c4C5=O)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is CSLGYIJOHPXFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47FO3S2/c1-3-4-5-6-7-8-11-31-16-18-32(19-17-31)34-22-29-38(41(48)30-34)33-20-25-36(26-21-33)52-42-14-9-12-39-44(42)46(49)40-13-10-15-43(45(40)47(39)50)53-37-27-23-35(51-2)24-28-37/h9-10,12-15,20-32H,3-8,11,16-19H2,1-2H3.
What are the key properties of 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione?
1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 743.02 g/mol, XLogP of 13.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 58969639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).