4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one

C53H33N3O2 — CID 118020128

About 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one

4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one (PubChem CID 118020128) has the molecular formula C53H33N3O2 and a molecular weight of 743.87 g/mol. Its IUPAC name is 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one.

Molecular Properties

• Compound Name: 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one
• PubChem CID: 118020128
• Molecular Formula: C53H33N3O2
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.26
• IUPAC Name: 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one
• SMILES: O=c1c2cccc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c2oc2c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cccc12
• InChI: InChI=1S/C53H33N3O2/c57-50-41-24-13-23-40(38-28-30-49-45(32-38)44-31-37(34-15-5-1-6-16-34)27-29-48(44)56(49)39-21-11-4-12-22-39)51(41)58-52-42(50)25-14-26-43(52)53-54-46(35-17-7-2-8-18-35)33-47(55-53)36-19-9-3-10-20-36/h1-33H
• InChIKey: UPLJURATWUZKGH-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 60.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	13.17
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 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one?

The IUPAC name of 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one (CID 118020128) is 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one.

What is the SMILES notation for 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one?

The canonical SMILES for 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one is O=c1c2cccc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3)c2oc2c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cccc12.

What is the InChIKey of 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one?

The InChIKey is UPLJURATWUZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O2/c57-50-41-24-13-23-40(38-28-30-49-45(32-38)44-31-37(34-15-5-1-6-16-34)27-29-48(44)56(49)39-21-11-4-12-22-39)51(41)58-52-42(50)25-14-26-43(52)53-54-46(35-17-7-2-8-18-35)33-47(55-53)36-19-9-3-10-20-36/h1-33H.

What are the key properties of 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one?

4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one has a molecular weight of 743.87 g/mol, XLogP of 13.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one is sourced from PubChem (CID 118020128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).