9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole

C48H28N4S — CID 134251891

About 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole

9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole (PubChem CID 134251891) has the molecular formula C48H28N4S and a molecular weight of 692.85 g/mol. Its IUPAC name is 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole
• PubChem CID: 134251891
• Molecular Formula: C48H28N4S
• Molecular Weight: 692.85 g/mol
• Exact Mass: 692.20
• IUPAC Name: 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole
• SMILES: C1=Cc2ccc(-c3ccc4c(c3)c3cccnc3n4-c3ncccn3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12
• InChI: InChI=1S/C48H28N4S/c1-4-13-39-29(9-1)16-17-30-18-19-32(31-20-21-43-37(25-31)35-12-7-22-49-46(35)52(43)47-50-23-8-24-51-47)26-41(30)48(39)40-14-5-2-10-33(40)36-28-45-38(27-42(36)48)34-11-3-6-15-44(34)53-45/h1-28H
• InChIKey: FUAMGAANYKIWOU-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.85
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole?

The IUPAC name of 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole (CID 134251891) is 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole.

What is the SMILES notation for 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole?

The canonical SMILES for 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole is C1=Cc2ccc(-c3ccc4c(c3)c3cccnc3n4-c3ncccn3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.

What is the InChIKey of 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole?

The InChIKey is FUAMGAANYKIWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S/c1-4-13-39-29(9-1)16-17-30-18-19-32(31-20-21-43-37(25-31)35-12-7-22-49-46(35)52(43)47-50-23-8-24-51-47)26-41(30)48(39)40-14-5-2-10-33(40)36-28-45-38(27-42(36)48)34-11-3-6-15-44(34)53-45/h1-28H.

What are the key properties of 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole?

9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole has a molecular weight of 692.85 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-pyrimidin-2-yl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[2,3-b]indole is sourced from PubChem (CID 134251891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).