5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole

C49H29N3S — CID 134251886

About 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole

5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole (PubChem CID 134251886) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole
• PubChem CID: 134251886
• Molecular Formula: C49H29N3S
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.21
• IUPAC Name: 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole
• SMILES: C1=Cc2ccc(-c3ccc4c(c3)c3cnccc3n4-c3ccccn3)cc2C2(c3ccccc31)c1ccccc1-c1c2ccc2c1sc1ccccc12
• InChI: InChI=1S/C49H29N3S/c1-4-12-39-30(9-1)16-17-31-18-19-33(32-20-23-43-37(27-32)38-29-50-26-24-44(38)52(43)46-15-7-8-25-51-46)28-42(31)49(39)40-13-5-2-11-36(40)47-41(49)22-21-35-34-10-3-6-14-45(34)53-48(35)47/h1-29H
• InChIKey: LUWMQALBKRYZER-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole?

The IUPAC name of 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole (CID 134251886) is 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole.

What is the SMILES notation for 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole?

The canonical SMILES for 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole is C1=Cc2ccc(-c3ccc4c(c3)c3cnccc3n4-c3ccccn3)cc2C2(c3ccccc31)c1ccccc1-c1c2ccc2c1sc1ccccc12.

What is the InChIKey of 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole?

The InChIKey is LUWMQALBKRYZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-4-12-39-30(9-1)16-17-31-18-19-33(32-20-23-43-37(27-32)38-29-50-26-24-44(38)52(43)46-15-7-8-25-51-46)28-42(31)49(39)40-13-5-2-11-36(40)47-41(49)22-21-35-34-10-3-6-14-45(34)53-48(35)47/h1-29H.

What are the key properties of 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole?

5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole has a molecular weight of 691.86 g/mol, XLogP of 12.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyridin-2-yl-8-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrido[4,3-b]indole is sourced from PubChem (CID 134251886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).