9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole

C34H27FN4O — CID 155636092

About 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole (PubChem CID 155636092) has the molecular formula C34H27FN4O and a molecular weight of 526.62 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole
• PubChem CID: 155636092
• Molecular Formula: C34H27FN4O
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.22
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole
• SMILES: [C-]#[N+]c1cc(-c2cc(C)ccn2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1F
• InChI: InChI=1S/C34H27FN4O/c1-21-12-14-37-27(16-21)22-17-28(36-5)33(35)31(18-22)40-24-10-11-26-25-8-6-7-9-29(25)39(30(26)20-24)32-19-23(13-15-38-32)34(2,3)4/h6-20H,1-4H3
• InChIKey: CNGNGLNUTOSKIQ-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 44.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	9.33
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)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole (CID 155636092) is 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole is [C-]#[N+]c1cc(-c2cc(C)ccn2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1F.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole?

The InChIKey is CNGNGLNUTOSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O/c1-21-12-14-37-27(16-21)22-17-28(36-5)33(35)31(18-22)40-24-10-11-26-25-8-6-7-9-29(25)39(30(26)20-24)32-19-23(13-15-38-32)34(2,3)4/h6-20H,1-4H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole has a molecular weight of 526.62 g/mol, XLogP of 9.33, 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)-2-[2-fluoro-3-isocyano-5-(4-methyl-2-pyridinyl)phenoxy]carbazole is sourced from PubChem (CID 155636092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).