4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

C57H40N2O — CID 130379168

About 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (PubChem CID 130379168) has the molecular formula C57H40N2O and a molecular weight of 768.96 g/mol. Its IUPAC name is 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
• PubChem CID: 130379168
• Molecular Formula: C57H40N2O
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.31
• IUPAC Name: 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
• SMILES: C1=CCCC(c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)Oc5ccccc5C65C6=C(C=CCC6)c6ccccc65)c4)n3)c3ccccc23)=C1
• InChI: InChI=1S/C57H40N2O/c1-3-16-37(17-4-1)42-31-32-47(44-23-8-7-22-43(42)44)53-36-52(38-18-5-2-6-19-38)58-56(59-53)41-21-15-20-39(34-41)40-30-33-51-55(35-40)60-54-29-14-13-28-50(54)57(51)48-26-11-9-24-45(48)46-25-10-12-27-49(46)57/h1-3,5-11,13-16,18-26,28-36H,4,12,17,27H2
• InChIKey: YWQRXRPFDXDSMI-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (CID 130379168) is 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is C1=CCCC(c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)Oc5ccccc5C65C6=C(C=CCC6)c6ccccc65)c4)n3)c3ccccc23)=C1.

What is the InChIKey of 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

The InChIKey is YWQRXRPFDXDSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2O/c1-3-16-37(17-4-1)42-31-32-47(44-23-8-7-22-43(42)44)53-36-52(38-18-5-2-6-19-38)58-56(59-53)41-21-15-20-39(34-41)40-30-33-51-55(35-40)60-54-29-14-13-28-50(54)57(51)48-26-11-9-24-45(48)46-25-10-12-27-49(46)57/h1-3,5-11,13-16,18-26,28-36H,4,12,17,27H2.

What are the key properties of 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine has a molecular weight of 768.96 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is sourced from PubChem (CID 130379168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).