2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine

C53H30N2OS — CID 170928757

About 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine

2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928757) has the molecular formula C53H30N2OS and a molecular weight of 742.90 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 170928757
• Molecular Formula: C53H30N2OS
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.21
• IUPAC Name: 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)Oc1ccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc4c3sc3ccccc34)cc1C21c2ccccc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C53H30N2OS/c1-4-16-35-31(13-1)25-27-43-48(35)38-19-7-9-21-41(38)53(43)42-22-10-11-23-45(42)56-46-28-26-33(30-44(46)53)49-51-50(39-20-8-12-24-47(39)57-51)55-52(54-49)40-29-32-14-2-3-15-34(32)36-17-5-6-18-37(36)40/h1-30H
• InChIKey: SBYMPPIFLHTGJB-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 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170928757) is 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)Oc1ccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc4c3sc3ccccc34)cc1C21c2ccccc2-c2c1ccc1ccccc21.

What is the InChIKey of 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

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

What are the key properties of 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine?

2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-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 2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).