4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine

C48H31N3 — CID 134253303

About 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine

4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine (PubChem CID 134253303) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine
• PubChem CID: 134253303
• Molecular Formula: C48H31N3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.25
• IUPAC Name: 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine
• SMILES: C1=Cc2ccccc2C2(c3ccccc31)c1ccccc1-c1cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n3)ccc12
• InChI: InChI=1S/C48H31N3/c1-2-13-35(14-3-1)45-30-46(51-47(50-45)36-24-20-32(21-25-36)38-15-10-28-49-31-38)37-26-27-44-40(29-37)39-16-6-9-19-43(39)48(44)41-17-7-4-11-33(41)22-23-34-12-5-8-18-42(34)48/h1-31H
• InChIKey: RULLFDFVYKRIDH-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine?

The IUPAC name of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine (CID 134253303) is 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine.

What is the SMILES notation for 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine?

The canonical SMILES for 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine is C1=Cc2ccccc2C2(c3ccccc31)c1ccccc1-c1cc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5cccnc5)cc4)n3)ccc12.

What is the InChIKey of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine?

The InChIKey is RULLFDFVYKRIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-2-13-35(14-3-1)45-30-46(51-47(50-45)36-24-20-32(21-25-36)38-15-10-28-49-31-38)37-26-27-44-40(29-37)39-16-6-9-19-43(39)48(44)41-17-7-4-11-33(41)22-23-34-12-5-8-18-42(34)48/h1-31H.

What are the key properties of 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine?

4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine has a molecular weight of 649.80 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine is sourced from PubChem (CID 134253303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).