7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile

C54H30N6 — CID 177297047

About 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 177297047) has the molecular formula C54H30N6 and a molecular weight of 762.88 g/mol. Its IUPAC name is 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile
• PubChem CID: 177297047
• Molecular Formula: C54H30N6
• Molecular Weight: 762.88 g/mol
• Exact Mass: 762.25
• IUPAC Name: 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5cccc(-c6c(-c7ccccc7)nc7ccccn67)c5)nc5ccccc45)cc31)c1cc(C#N)ccc1-2
• InChI: InChI=1S/C54H30N6/c1-56-38-23-26-42-40-24-21-33(32-55)28-45(40)54(47(42)31-38)44-18-7-5-16-39(44)41-25-22-35(30-46(41)54)50-43-17-6-8-19-48(43)57-53(59-50)37-15-11-14-36(29-37)52-51(34-12-3-2-4-13-34)58-49-20-9-10-27-60(49)52/h2-31H
• InChIKey: CETPSISKHIYOGI-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 71.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.88
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile?

The IUPAC name of 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 177297047) is 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile.

What is the SMILES notation for 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile?

The canonical SMILES for 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile is [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5cccc(-c6c(-c7ccccc7)nc7ccccn67)c5)nc5ccccc45)cc31)c1cc(C#N)ccc1-2.

What is the InChIKey of 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile?

The InChIKey is CETPSISKHIYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N6/c1-56-38-23-26-42-40-24-21-33(32-55)28-45(40)54(47(42)31-38)44-18-7-5-16-39(44)41-25-22-35(30-46(41)54)50-43-17-6-8-19-48(43)57-53(59-50)37-15-11-14-36(29-37)52-51(34-12-3-2-4-13-34)58-49-20-9-10-27-60(49)52/h2-31H.

What are the key properties of 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile?

7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 762.88 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-isocyano-2-[2-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]quinazolin-4-yl]-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 177297047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).