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

C47H30N2 — CID 134258331

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

4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (PubChem CID 134258331) has the molecular formula C47H30N2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
• PubChem CID: 134258331
• Molecular Formula: C47H30N2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.24
• IUPAC Name: 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
• SMILES: C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1c2ccc2ccccc12
• InChI: InChI=1S/C47H30N2/c1-3-15-34(16-4-1)43-30-44(35-17-5-2-6-18-35)49-46(48-43)36-26-25-33-24-23-32-14-8-11-21-39(32)47(42(33)29-36)40-22-12-10-20-38(40)45-37-19-9-7-13-31(37)27-28-41(45)47/h1-30H
• InChIKey: IHNMLGFDDBCFSE-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (CID 134258331) is 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-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 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?

The canonical SMILES for 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1c2ccc2ccccc12.

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

The InChIKey is IHNMLGFDDBCFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2/c1-3-15-34(16-4-1)43-30-44(35-17-5-2-6-18-35)49-46(48-43)36-26-25-33-24-23-32-14-8-11-21-39(32)47(42(33)29-36)40-22-12-10-20-38(40)45-37-19-9-7-13-31(37)27-28-41(45)47/h1-30H.

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

4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine has a molecular weight of 622.77 g/mol, XLogP of 11.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is sourced from PubChem (CID 134258331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).