10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one

C53H34N4O — CID 90209129

About 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one

10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one (PubChem CID 90209129) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one.

Molecular Properties

• Compound Name: 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one
• PubChem CID: 90209129
• Molecular Formula: C53H34N4O
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.27
• IUPAC Name: 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one
• SMILES: O=c1c2ccccc2n(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)ccc43)cc2)c2ccccc12
• InChI: InChI=1S/C53H34N4O/c58-52-43-21-8-11-24-49(43)57(50-25-12-9-22-44(50)52)41-29-27-40(28-30-41)56-48-23-10-7-20-42(48)45-33-38(26-31-51(45)56)37-18-13-19-39(32-37)53-54-46(35-14-3-1-4-15-35)34-47(55-53)36-16-5-2-6-17-36/h1-34H
• InChIKey: PXXDSKFIYHMTJY-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 52.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one?

The IUPAC name of 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one (CID 90209129) is 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one.

What is the SMILES notation for 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one?

The canonical SMILES for 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one is O=c1c2ccccc2n(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)ccc43)cc2)c2ccccc12.

What is the InChIKey of 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one?

The InChIKey is PXXDSKFIYHMTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c58-52-43-21-8-11-24-49(43)57(50-25-12-9-22-44(50)52)41-29-27-40(28-30-41)56-48-23-10-7-20-42(48)45-33-38(26-31-51(45)56)37-18-13-19-39(32-37)53-54-46(35-14-3-1-4-15-35)34-47(55-53)36-16-5-2-6-17-36/h1-34H.

What are the key properties of 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one?

10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one has a molecular weight of 742.88 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one is sourced from PubChem (CID 90209129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).