9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole

C33H25FN4O — CID 155636042

About 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole

9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole (PubChem CID 155636042) has the molecular formula C33H25FN4O and a molecular weight of 512.59 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole
• PubChem CID: 155636042
• Molecular Formula: C33H25FN4O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.20
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4cc(F)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2ccccn2)c1
• InChI: InChI=1S/C33H25FN4O/c1-33(2,3)22-12-14-37-32(17-22)38-30-11-8-23(34)18-28(30)27-10-9-25(20-31(27)38)39-26-16-21(15-24(19-26)35-4)29-7-5-6-13-36-29/h5-20H,1-3H3
• InChIKey: XWKTVTTWWOWHJH-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 44.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole (CID 155636042) is 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole is [C-]#[N+]c1cc(Oc2ccc3c4cc(F)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2ccccn2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole?

The InChIKey is XWKTVTTWWOWHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O/c1-33(2,3)22-12-14-37-32(17-22)38-30-11-8-23(34)18-28(30)27-10-9-25(20-31(27)38)39-26-16-21(15-24(19-26)35-4)29-7-5-6-13-36-29/h5-20H,1-3H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole?

9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole has a molecular weight of 512.59 g/mol, XLogP of 9.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-6-fluoro-2-(3-isocyano-5-pyridin-2-ylphenoxy)carbazole is sourced from PubChem (CID 155636042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).