9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole

C36H28FN5O — CID 155636128

About 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole (PubChem CID 155636128) has the molecular formula C36H28FN5O and a molecular weight of 565.65 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole
• PubChem CID: 155636128
• Molecular Formula: C36H28FN5O
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.23
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole
• SMILES: [C-]#[N+]c1cc(-c2cc3ccn(C)c3cn2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1F
• InChI: InChI=1S/C36H28FN5O/c1-36(2,3)24-12-14-39-34(19-24)42-30-9-7-6-8-26(30)27-11-10-25(20-31(27)42)43-33-18-23(17-29(38-4)35(33)37)28-16-22-13-15-41(5)32(22)21-40-28/h6-21H,1-3,5H3
• InChIKey: VWNIHCQHPZXSNV-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 49.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	9.51
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 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole (CID 155636128) is 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole is [C-]#[N+]c1cc(-c2cc3ccn(C)c3cn2)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-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole?

The InChIKey is VWNIHCQHPZXSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN5O/c1-36(2,3)24-12-14-39-34(19-24)42-30-9-7-6-8-26(30)27-11-10-25(20-31(27)42)43-33-18-23(17-29(38-4)35(33)37)28-16-22-13-15-41(5)32(22)21-40-28/h6-21H,1-3,5H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole has a molecular weight of 565.65 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[2-fluoro-3-isocyano-5-(1-methylpyrrolo[2,3-c]pyridin-5-yl)phenoxy]carbazole is sourced from PubChem (CID 155636128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).