2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline

C₄₅H₂₈N₂ — CID 167177421

About 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline

2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline (PubChem CID 167177421) has the molecular formula C₄₅H₂₈N₂ and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline.

Molecular Properties

• Compound Name: 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
• PubChem CID: 167177421
• Molecular Formula: C₄₅H₂₈N₂
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)c3ccccc3n2)cc1
• InChI: InChI=1S/C45H28N2/c1-2-13-29(14-3-1)44-46-42-24-11-7-20-37(42)43(47-44)32-16-12-15-30(27-32)31-25-26-36-35-19-6-10-23-40(35)45(41(36)28-31)38-21-8-4-17-33(38)34-18-5-9-22-39(34)45/h1-28H
• InChIKey: UPBJQNJSZIXFJY-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline?

The IUPAC name of 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline (CID 167177421) is 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline.

What is the SMILES notation for 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline?

The canonical SMILES for 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)c3ccccc3n2)cc1.

What is the InChIKey of 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline?

The InChIKey is UPBJQNJSZIXFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2/c1-2-13-29(14-3-1)44-46-42-24-11-7-20-37(42)43(47-44)32-16-12-15-30(27-32)31-25-26-36-35-19-6-10-23-40(35)45(41(36)28-31)38-21-8-4-17-33(38)34-18-5-9-22-39(34)45/h1-28H.

What are the key properties of 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline?

2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline has a molecular weight of 596.73 g/mol, XLogP of 10.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline is sourced from PubChem (CID 167177421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167177421 — identifiers, structure, computed properties (public domain)

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