4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine

C54H40N2O — CID 130379321

About 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine

4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine (PubChem CID 130379321) has the molecular formula C54H40N2O and a molecular weight of 732.93 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine
• PubChem CID: 130379321
• Molecular Formula: C54H40N2O
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.31
• IUPAC Name: 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine
• SMILES: CC1CC=C(c2nc(C3=CC=CCC3)cc(-c3ccccc3)n2)C=C1c1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C54H40N2O/c1-35-24-25-41(53-55-49(38-14-4-2-5-15-38)34-50(56-53)39-16-6-3-7-17-39)32-44(35)37-28-26-36(27-29-37)40-30-31-48-52(33-40)57-51-23-13-12-22-47(51)54(48)45-20-10-8-18-42(45)43-19-9-11-21-46(43)54/h2-6,8-16,18-23,25-35H,7,17,24H2,1H3
• InChIKey: OTQGUSAOTJGXCC-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine?

The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine (CID 130379321) is 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine.

What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine?

The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine is CC1CC=C(c2nc(C3=CC=CCC3)cc(-c3ccccc3)n2)C=C1c1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine?

The InChIKey is OTQGUSAOTJGXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O/c1-35-24-25-41(53-55-49(38-14-4-2-5-15-38)34-50(56-53)39-16-6-3-7-17-39)32-44(35)37-28-26-36(27-29-37)40-30-31-48-52(33-40)57-51-23-13-12-22-47(51)54(48)45-20-10-8-18-42(45)43-19-9-11-21-46(43)54/h2-6,8-16,18-23,25-35H,7,17,24H2,1H3.

What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine?

4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine has a molecular weight of 732.93 g/mol, XLogP of 13.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine is sourced from PubChem (CID 130379321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).