9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile

C₃₄H₂₃N₃O — CID 163981227

About 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile

9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile (PubChem CID 163981227) has the molecular formula C₃₄H₂₃N₃O and a molecular weight of 489.58 g/mol. Its IUPAC name is 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile
• PubChem CID: 163981227
• Molecular Formula: C₃₄H₂₃N₃O
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.18
• IUPAC Name: 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2Oc2ccc(-c3nc(-c4ccc5ccccc5c4)nc4ccccc34)cc21
• InChI: InChI=1S/C34H23N3O/c1-34(2)27-17-21(20-35)11-15-30(27)38-31-16-14-24(19-28(31)34)32-26-9-5-6-10-29(26)36-33(37-32)25-13-12-22-7-3-4-8-23(22)18-25/h3-19H,1-2H3
• InChIKey: SYNSRHLCGDGLKC-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile (CID 163981227) is 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2Oc2ccc(-c3nc(-c4ccc5ccccc5c4)nc4ccccc34)cc21.

What is the InChIKey of 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile?

The InChIKey is SYNSRHLCGDGLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O/c1-34(2)27-17-21(20-35)11-15-30(27)38-31-16-14-24(19-28(31)34)32-26-9-5-6-10-29(26)36-33(37-32)25-13-12-22-7-3-4-8-23(22)18-25/h3-19H,1-2H3.

What are the key properties of 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile?

9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile has a molecular weight of 489.58 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile is sourced from PubChem (CID 163981227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163981227 — identifiers, structure, computed properties (public domain)

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