2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione

C65H75FN2O6 — CID 172539133

About 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione

2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione (PubChem CID 172539133) has the molecular formula C65H75FN2O6 and a molecular weight of 999.32 g/mol. Its IUPAC name is 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
• PubChem CID: 172539133
• Molecular Formula: C65H75FN2O6
• Molecular Weight: 999.32 g/mol
• Exact Mass: 998.56
• IUPAC Name: 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
• SMILES: CCCCCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(F)cc4)c2C3=O)cc1
• InChI: InChI=1S/C65H75FN2O6/c1-4-7-10-11-12-15-44-20-32-50(33-21-44)67-54-40-56(73-52-36-26-47(27-37-52)45-22-16-42(17-23-45)13-8-5-2)62(69)60-58(54)64(71)61-59(65(60)72)55(68-51-34-30-49(66)31-35-51)41-57(63(61)70)74-53-38-28-48(29-39-53)46-24-18-43(19-25-46)14-9-6-3/h20-21,26-43,45-46,67-70H,4-19,22-25H2,1-3H3
• InChIKey: VMIJBYXTNUWCBJ-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.32
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione?

The IUPAC name of 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione (CID 172539133) is 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione.

What is the SMILES notation for 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione?

The canonical SMILES for 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione is CCCCCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(F)cc4)c2C3=O)cc1.

What is the InChIKey of 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione?

The InChIKey is VMIJBYXTNUWCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H75FN2O6/c1-4-7-10-11-12-15-44-20-32-50(33-21-44)67-54-40-56(73-52-36-26-47(27-37-52)45-22-16-42(17-23-45)13-8-5-2)62(69)60-58(54)64(71)61-59(65(60)72)55(68-51-34-30-49(66)31-35-51)41-57(63(61)70)74-53-38-28-48(29-39-53)46-24-18-43(19-25-46)14-9-6-3/h20-21,26-43,45-46,67-70H,4-19,22-25H2,1-3H3.

What are the key properties of 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione?

2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione has a molecular weight of 999.32 g/mol, XLogP of 18.52, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 172539133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).