4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C53H30N2OS — CID 167126680

About 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126680) has the molecular formula C53H30N2OS and a molecular weight of 742.90 g/mol. Its IUPAC name is 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 167126680
• Molecular Formula: C53H30N2OS
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.21
• IUPAC Name: 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc4c3sc3ccccc34)ccc21
• InChI: InChI=1S/C53H30N2OS/c1-2-15-35-33(13-1)34-14-3-4-16-36(34)40-30-32(25-27-37(35)40)52-54-49(51-50(55-52)39-18-6-12-24-48(39)57-51)31-26-28-43-41(29-31)38-17-5-7-19-42(38)53(43)44-20-8-10-22-46(44)56-47-23-11-9-21-45(47)53/h1-30H
• InChIKey: ANWKBQMZOYSBFH-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126680) is 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc4c3sc3ccccc34)ccc21.

What is the InChIKey of 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is ANWKBQMZOYSBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2OS/c1-2-15-35-33(13-1)34-14-3-4-16-36(34)40-30-32(25-27-37(35)40)52-54-49(51-50(55-52)39-18-6-12-24-48(39)57-51)31-26-28-43-41(29-31)38-17-5-7-19-42(38)53(43)44-20-8-10-22-46(44)56-47-23-11-9-21-45(47)53/h1-30H.

What are the key properties of 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 742.90 g/mol, XLogP of 14.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).