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

C48H31N3 — CID 134253331

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

2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (PubChem CID 134253331) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
• PubChem CID: 134253331
• Molecular Formula: C48H31N3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.25
• IUPAC Name: 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
• SMILES: C1=Cc2ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1ccccc12
• InChI: InChI=1S/C48H31N3/c1-2-12-36(13-3-1)47-50-45(35-25-20-32(21-26-35)38-14-10-28-49-31-38)30-46(51-47)37-27-24-34-23-22-33-11-4-7-17-41(33)48(44(34)29-37)42-18-8-5-15-39(42)40-16-6-9-19-43(40)48/h1-31H
• InChIKey: JGGLYZQOEYJXEB-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 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?

The IUPAC name of 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (CID 134253331) is 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine.

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

The canonical SMILES for 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is C1=Cc2ccc(-c3cc(-c4ccc(-c5cccnc5)cc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1ccccc12.

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

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

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

2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-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 2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is sourced from PubChem (CID 134253331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).