2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine

C59H40N2O — CID 146254749

About 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine

2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine (PubChem CID 146254749) has the molecular formula C59H40N2O and a molecular weight of 792.98 g/mol. Its IUPAC name is 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine
• PubChem CID: 146254749
• Molecular Formula: C59H40N2O
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.31
• IUPAC Name: 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine
• SMILES: C=C/C=C\c1c(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccc(-c7ccc8oc9ccccc9c8c7)cc6)cc5)n4)cc3)ccc2c2ccccc12
• InChI: InChI=1S/C59H40N2O/c1-3-4-14-48-38(2)53-35-46(31-33-51(53)50-16-9-8-15-49(48)50)42-25-29-45(30-26-42)59-60-55(43-12-6-5-7-13-43)37-56(61-59)44-27-23-40(24-28-44)39-19-21-41(22-20-39)47-32-34-58-54(36-47)52-17-10-11-18-57(52)62-58/h3-37H,1H2,2H3/b14-4-
• InChIKey: ANOSTDRUSYYUFJ-CPSFFCFKSA-N
• XLogP: 16.19
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine?

The IUPAC name of 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine (CID 146254749) is 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine.

What is the SMILES notation for 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine?

The canonical SMILES for 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine is C=C/C=C\c1c(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccc(-c7ccc8oc9ccccc9c8c7)cc6)cc5)n4)cc3)ccc2c2ccccc12.

What is the InChIKey of 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine?

The InChIKey is ANOSTDRUSYYUFJ-CPSFFCFKSA-N. The full InChI is InChI=1S/C59H40N2O/c1-3-4-14-48-38(2)53-35-46(31-33-51(53)50-16-9-8-15-49(48)50)42-25-29-45(30-26-42)59-60-55(43-12-6-5-7-13-43)37-56(61-59)44-27-23-40(24-28-44)39-19-21-41(22-20-39)47-32-34-58-54(36-47)52-17-10-11-18-57(52)62-58/h3-37H,1H2,2H3/b14-4-.

What are the key properties of 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine?

2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine has a molecular weight of 792.98 g/mol, XLogP of 16.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 146254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).