anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane

C57H60O4 — CID 159179801

About anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane

anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane (PubChem CID 159179801) has the molecular formula C57H60O4 and a molecular weight of 809.10 g/mol. Its IUPAC name is anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane.

Molecular Properties

• Compound Name: anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane
• PubChem CID: 159179801
• Molecular Formula: C57H60O4
• Molecular Weight: 809.10 g/mol
• Exact Mass: 808.45
• IUPAC Name: anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane
• SMILES: CC.CC.CCC.CCC.Oc1ccc2cc(C3(c4ccc5cc(O)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1.Oc1cccc2cc3cccc(O)c3cc12
• InChI: InChI=1S/C33H22O2.C14H10O2.2C3H8.2C2H6/c34-27-15-11-21-17-25(13-9-23(21)19-27)33(26-14-10-24-20-28(35)16-12-22(24)18-26)31-7-3-1-5-29(31)30-6-2-4-8-32(30)33;15-13-5-1-3-9-7-10-4-2-6-14(16)12(10)8-11(9)13;2*1-3-2;2*1-2/h1-20,34-35H;1-8,15-16H;2*3H2,1-2H3;2*1-2H3
• InChIKey: KMSYNXLHHGUDTP-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.10
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane?

The IUPAC name of anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane (CID 159179801) is anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane.

What is the SMILES notation for anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane?

The canonical SMILES for anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane is CC.CC.CCC.CCC.Oc1ccc2cc(C3(c4ccc5cc(O)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1.Oc1cccc2cc3cccc(O)c3cc12.

What is the InChIKey of anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane?

The InChIKey is KMSYNXLHHGUDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22O2.C14H10O2.2C3H8.2C2H6/c34-27-15-11-21-17-25(13-9-23(21)19-27)33(26-14-10-24-20-28(35)16-12-22(24)18-26)31-7-3-1-5-29(31)30-6-2-4-8-32(30)33;15-13-5-1-3-9-7-10-4-2-6-14(16)12(10)8-11(9)13;2*1-3-2;2*1-2/h1-20,34-35H;1-8,15-16H;2*3H2,1-2H3;2*1-2H3.

What are the key properties of anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane?

anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane has a molecular weight of 809.10 g/mol, XLogP of 16.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane is sourced from PubChem (CID 159179801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).