1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione

C44H39F3O2S2 — CID 59690941

About 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione

1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (PubChem CID 59690941) has the molecular formula C44H39F3O2S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
• PubChem CID: 59690941
• Molecular Formula: C44H39F3O2S2
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.23
• IUPAC Name: 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6cccc(C(F)(F)F)c6)c4C5=O)cc3)cc2)CC1
• InChI: InChI=1S/C44H39F3O2S2/c1-2-3-4-8-28-15-17-29(18-16-28)30-19-21-31(22-20-30)32-23-25-34(26-24-32)50-38-13-6-11-36-40(38)42(48)37-12-7-14-39(41(37)43(36)49)51-35-10-5-9-33(27-35)44(45,46)47/h5-7,9-14,19-29H,2-4,8,15-18H2,1H3
• InChIKey: BEYNGJXWUNQBGB-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 34.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?

The IUPAC name of 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (CID 59690941) is 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.

What is the SMILES notation for 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?

The canonical SMILES for 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is CCCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6cccc(C(F)(F)F)c6)c4C5=O)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?

The InChIKey is BEYNGJXWUNQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F3O2S2/c1-2-3-4-8-28-15-17-29(18-16-28)30-19-21-31(22-20-30)32-23-25-34(26-24-32)50-38-13-6-11-36-40(38)42(48)37-12-7-14-39(41(37)43(36)49)51-35-10-5-9-33(27-35)44(45,46)47/h5-7,9-14,19-29H,2-4,8,15-18H2,1H3.

What are the key properties of 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?

1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 720.92 g/mol, XLogP of 13.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 59690941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).