1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione

C47H35F3O4S — CID 89282157

IUPAC1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3cccc(C(F)(F)F)c3)c2C(=O)c2cccc(Oc3ccc(-c4ccc(C5CCC(c6ccc(C7CO7)cc6)CC5)cc4)cc3)c21
InChIInChI=1S/C47H35F3O4S/c48-47(49,50)35-4-1-5-37(26-35)55-42-9-3-7-39-44(42)46(52)38-6-2-8-40(43(38)45(39)51)54-36-24-22-33(23-25-36)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32-18-20-34(21-19-32)41-27-53-41/h1-9,14-26,28,30,41H,10-13,27H2
InChIKeyJFPFJBNOQCHGSF-UHFFFAOYSA-N
MW752.85 g/mol
LogP12.60
Rot. Bonds8

About 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione

1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (PubChem CID 89282157) has the molecular formula C47H35F3O4S and a molecular weight of 752.85 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
PubChem CID89282157
Molecular FormulaC47H35F3O4S
Molecular Weight752.85 g/mol
Exact Mass752.22
IUPAC Name1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3cccc(C(F)(F)F)c3)c2C(=O)c2cccc(Oc3ccc(-c4ccc(C5CCC(c6ccc(C7CO7)cc6)CC5)cc4)cc3)c21
InChIInChI=1S/C47H35F3O4S/c48-47(49,50)35-4-1-5-37(26-35)55-42-9-3-7-39-44(42)46(52)38-6-2-8-40(43(38)45(39)51)54-36-24-22-33(23-25-36)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32-18-20-34(21-19-32)41-27-53-41/h1-9,14-26,28,30,41H,10-13,27H2
InChIKeyJFPFJBNOQCHGSF-UHFFFAOYSA-N
XLogP12.60
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (CID 89282157) is 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is O=C1c2cccc(Sc3cccc(C(F)(F)F)c3)c2C(=O)c2cccc(Oc3ccc(-c4ccc(C5CCC(c6ccc(C7CO7)cc6)CC5)cc4)cc3)c21.
What is the InChIKey of 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is JFPFJBNOQCHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35F3O4S/c48-47(49,50)35-4-1-5-37(26-35)55-42-9-3-7-39-44(42)46(52)38-6-2-8-40(43(38)45(39)51)54-36-24-22-33(23-25-36)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32-18-20-34(21-19-32)41-27-53-41/h1-9,14-26,28,30,41H,10-13,27H2.
What are the key properties of 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 752.85 g/mol, XLogP of 12.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 89282157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).