4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine

C48H29N3 — CID 153272486

About 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine

4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine (PubChem CID 153272486) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
• PubChem CID: 153272486
• Molecular Formula: C48H29N3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.24
• IUPAC Name: 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
• SMILES: c1cncc(-c2cnc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc2-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C48H29N3/c1-2-14-33-30(12-1)26-40(35-16-4-3-15-34(33)35)46-41(32-13-11-25-49-28-32)29-50-47(51-46)31-23-24-39-38-19-7-10-22-44(38)48(45(39)27-31)42-20-8-5-17-36(42)37-18-6-9-21-43(37)48/h1-29H
• InChIKey: WXKGACZCONDPOD-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?

The IUPAC name of 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine (CID 153272486) is 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine.

What is the SMILES notation for 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?

The canonical SMILES for 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine is c1cncc(-c2cnc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc2-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?

The InChIKey is WXKGACZCONDPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-14-33-30(12-1)26-40(35-16-4-3-15-34(33)35)46-41(32-13-11-25-49-28-32)29-50-47(51-46)31-23-24-39-38-19-7-10-22-44(38)48(45(39)27-31)42-20-8-5-17-36(42)37-18-6-9-21-43(37)48/h1-29H.

What are the key properties of 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?

4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine has a molecular weight of 647.78 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenanthren-9-yl-5-pyridin-3-yl-2-(9,9'-spirobi[fluorene]-2-yl)pyrimidine is sourced from PubChem (CID 153272486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).