ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane

C58H46O7S2 — CID 171538265

About ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane

ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane (PubChem CID 171538265) has the molecular formula C58H46O7S2 and a molecular weight of 919.13 g/mol. Its IUPAC name is ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane.

Molecular Properties

• Compound Name: ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane
• PubChem CID: 171538265
• Molecular Formula: C58H46O7S2
• Molecular Weight: 919.13 g/mol
• Exact Mass: 918.27
• IUPAC Name: ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane
• SMILES: CC.CCC.O=C1OC2(c3ccc(O)cc3Oc3cc(OSOc4ccc5cc(C6(c7ccc8cc(OS)ccc8c7)c7ccccc7-c7ccccc76)ccc5c4)ccc32)c2ccccc21
• InChI: InChI=1S/C53H32O7S2.C3H8.C2H6/c54-37-19-23-47-49(29-37)56-50-30-40(22-24-48(50)53(47)46-12-6-3-9-43(46)51(55)57-53)60-62-59-39-21-16-32-26-36(18-14-34(32)28-39)52(35-17-13-33-27-38(58-61)20-15-31(33)25-35)44-10-4-1-7-41(44)42-8-2-5-11-45(42)52;1-3-2;1-2/h1-30,54,61H;3H2,1-2H3;1-2H3
• InChIKey: TYRMWYNBIRGEIE-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.13
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane?

The IUPAC name of ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane (CID 171538265) is ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane.

What is the SMILES notation for ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane?

The canonical SMILES for ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane is CC.CCC.O=C1OC2(c3ccc(O)cc3Oc3cc(OSOc4ccc5cc(C6(c7ccc8cc(OS)ccc8c7)c7ccccc7-c7ccccc76)ccc5c4)ccc32)c2ccccc21.

What is the InChIKey of ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane?

The InChIKey is TYRMWYNBIRGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32O7S2.C3H8.C2H6/c54-37-19-23-47-49(29-37)56-50-30-40(22-24-48(50)53(47)46-12-6-3-9-43(46)51(55)57-53)60-62-59-39-21-16-32-26-36(18-14-34(32)28-39)52(35-17-13-33-27-38(58-61)20-15-31(33)25-35)44-10-4-1-7-41(44)42-8-2-5-11-45(42)52;1-3-2;1-2/h1-30,54,61H;3H2,1-2H3;1-2H3.

What are the key properties of ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane?

ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane has a molecular weight of 919.13 g/mol, XLogP of 15.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3'-hydroxy-6'-[6-[9-(6-sulfanyloxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxysulfanyloxyspiro[2-benzofuran-3,9'-xanthene]-1-one;propane is sourced from PubChem (CID 171538265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).