10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine

C53H38N4O — CID 90211718

About 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine

10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine (PubChem CID 90211718) has the molecular formula C53H38N4O and a molecular weight of 746.91 g/mol. Its IUPAC name is 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine
• PubChem CID: 90211718
• Molecular Formula: C53H38N4O
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.30
• IUPAC Name: 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine
• SMILES: C=C1/C=C\C=C/CN(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc21
• InChI: InChI=1S/C53H38N4O/c1-37-17-5-4-14-32-56(43-24-16-25-44(35-43)57-49-26-10-12-28-51(49)58-52-29-13-11-27-50(52)57)48-31-30-41(34-45(37)48)40-22-15-23-42(33-40)53-54-46(38-18-6-2-7-19-38)36-47(55-53)39-20-8-3-9-21-39/h2-31,33-36H,1,32H2/b14-4-,17-5-
• InChIKey: AAQPLSMHZKMSQS-GWZPZGPBSA-N
• XLogP: 14.00
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine?

The IUPAC name of 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine (CID 90211718) is 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine.

What is the SMILES notation for 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine?

The canonical SMILES for 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine is C=C1/C=C\C=C/CN(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc21.

What is the InChIKey of 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine?

The InChIKey is AAQPLSMHZKMSQS-GWZPZGPBSA-N. The full InChI is InChI=1S/C53H38N4O/c1-37-17-5-4-14-32-56(43-24-16-25-44(35-43)57-49-26-10-12-28-51(49)58-52-29-13-11-27-50(52)57)48-31-30-41(34-45(37)48)40-22-15-23-42(33-40)53-54-46(38-18-6-2-7-19-38)36-47(55-53)39-20-8-3-9-21-39/h2-31,33-36H,1,32H2/b14-4-,17-5-.

What are the key properties of 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine?

10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine has a molecular weight of 746.91 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[(3Z,5Z)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenoxazine is sourced from PubChem (CID 90211718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).