[4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate

C108H92O8S4+4 — CID 157285517

About [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate

[4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate (PubChem CID 157285517) has the molecular formula C108H92O8S4+4 and a molecular weight of 1646.18 g/mol. Its IUPAC name is [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate.

Molecular Properties

• Compound Name: [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate
• PubChem CID: 157285517
• Molecular Formula: C108H92O8S4+4
• Molecular Weight: 1646.18 g/mol
• Exact Mass: 1644.57
• IUPAC Name: [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate
• SMILES: O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C1=CCc2ccccc21.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)c1c2ccccc2cc2ccccc12.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C1=CCc2ccccc21.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)c1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C30H25O2S.C29H23O2S.C25H23O2S.C24H21O2S/c31-30(29-23-12-4-2-10-21(23)20-22-11-3-5-13-24(22)29)32-27-16-17-28(33-18-8-1-9-19-33)26-15-7-6-14-25(26)27;30-29(28-22-11-3-1-9-20(22)19-21-10-2-4-12-23(21)28)31-26-15-16-27(32-17-7-8-18-32)25-14-6-5-13-24(25)26;26-25(22-13-12-18-8-2-3-9-19(18)22)27-23-14-15-24(28-16-6-1-7-17-28)21-11-5-4-10-20(21)23;25-24(21-12-11-17-7-1-2-8-18(17)21)26-22-13-14-23(27-15-5-6-16-27)20-10-4-3-9-19(20)22/h2-7,10-17,20H,1,8-9,18-19H2;1-6,9-16,19H,7-8,17-18H2;2-5,8-11,13-15H,1,6-7,12,16-17H2;1-4,7-10,12-14H,5-6,11,15-16H2/q4*+1
• InChIKey: BAEKPLVKKUNKOA-UHFFFAOYSA-N
• XLogP: 25.36
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1646.18
LogP ≤ 5	25.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate?

The IUPAC name of [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate (CID 157285517) is [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate.

What is the SMILES notation for [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate?

The canonical SMILES for [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate is O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C1=CCc2ccccc21.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)c1c2ccccc2cc2ccccc12.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C1=CCc2ccccc21.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)c1c2ccccc2cc2ccccc12.

What is the InChIKey of [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate?

The InChIKey is BAEKPLVKKUNKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25O2S.C29H23O2S.C25H23O2S.C24H21O2S/c31-30(29-23-12-4-2-10-21(23)20-22-11-3-5-13-24(22)29)32-27-16-17-28(33-18-8-1-9-19-33)26-15-7-6-14-25(26)27;30-29(28-22-11-3-1-9-20(22)19-21-10-2-4-12-23(21)28)31-26-15-16-27(32-17-7-8-18-32)25-14-6-5-13-24(25)26;26-25(22-13-12-18-8-2-3-9-19(18)22)27-23-14-15-24(28-16-6-1-7-17-28)21-11-5-4-10-20(21)23;25-24(21-12-11-17-7-1-2-8-18(17)21)26-22-13-14-23(27-15-5-6-16-27)20-10-4-3-9-19(20)22/h2-7,10-17,20H,1,8-9,18-19H2;1-6,9-16,19H,7-8,17-18H2;2-5,8-11,13-15H,1,6-7,12,16-17H2;1-4,7-10,12-14H,5-6,11,15-16H2/q4*+1.

What are the key properties of [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate?

[4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate has a molecular weight of 1646.18 g/mol, XLogP of 25.36, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate is sourced from PubChem (CID 157285517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).