3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole

C33H23N3O — CID 140711790

About 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole

3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole (PubChem CID 140711790) has the molecular formula C33H23N3O and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole
• PubChem CID: 140711790
• Molecular Formula: C33H23N3O
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.18
• IUPAC Name: 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3O4)ccc1n2-c1ccccn1
• InChI: InChI=1S/C33H23N3O/c1-33(2)26-8-4-5-9-30(26)37-31-16-12-22(19-27(31)33)21-11-14-28-24(18-21)25-20-23(34-3)13-15-29(25)36(28)32-10-6-7-17-35-32/h4-20H,1-2H3
• InChIKey: MPFNOGSFAYQYOT-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 31.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole?

The IUPAC name of 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole (CID 140711790) is 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole?

The canonical SMILES for 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3O4)ccc1n2-c1ccccn1.

What is the InChIKey of 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole?

The InChIKey is MPFNOGSFAYQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O/c1-33(2)26-8-4-5-9-30(26)37-31-16-12-22(19-27(31)33)21-11-14-28-24(18-21)25-20-23(34-3)13-15-29(25)36(28)32-10-6-7-17-35-32/h4-20H,1-2H3.

What are the key properties of 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole?

3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole has a molecular weight of 477.57 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethylxanthen-2-yl)-6-isocyano-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 140711790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).