3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one

C52H36N2O2 — CID 142288906

About 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one

3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one (PubChem CID 142288906) has the molecular formula C52H36N2O2 and a molecular weight of 720.87 g/mol. Its IUPAC name is 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one
• PubChem CID: 142288906
• Molecular Formula: C52H36N2O2
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.28
• IUPAC Name: 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one
• SMILES: CC1(C)c2ccc(-c3ccc4c(=O)c5ccccc5oc4c3)cc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
• InChI: InChI=1S/C52H36N2O2/c1-52(2)45-27-22-33(34-21-25-42-50(30-34)56-49-20-12-10-18-41(49)51(42)55)29-43(45)39-26-23-38(32-46(39)52)53(35-13-5-3-6-14-35)37-24-28-48-44(31-37)40-17-9-11-19-47(40)54(48)36-15-7-4-8-16-36/h3-32H,1-2H3
• InChIKey: KESSETPRQBOYMH-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 38.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one?

The IUPAC name of 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one (CID 142288906) is 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one.

What is the SMILES notation for 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one?

The canonical SMILES for 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one is CC1(C)c2ccc(-c3ccc4c(=O)c5ccccc5oc4c3)cc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.

What is the InChIKey of 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one?

The InChIKey is KESSETPRQBOYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O2/c1-52(2)45-27-22-33(34-21-25-42-50(30-34)56-49-20-12-10-18-41(49)51(42)55)29-43(45)39-26-23-38(32-46(39)52)53(35-13-5-3-6-14-35)37-24-28-48-44(31-37)40-17-9-11-19-47(40)54(48)36-15-7-4-8-16-36/h3-32H,1-2H3.

What are the key properties of 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one?

3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one has a molecular weight of 720.87 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9,9-dimethyl-7-(N-(9-phenylcarbazol-3-yl)anilino)fluoren-3-yl]xanthen-9-one is sourced from PubChem (CID 142288906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).