9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole

C34H33N5O — CID 155635755

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole (PubChem CID 155635755) has the molecular formula C34H33N5O and a molecular weight of 527.67 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole
• PubChem CID: 155635755
• Molecular Formula: C34H33N5O
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.27
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2C=CN(C(C)C)C2)c1
• InChI: InChI=1S/C34H33N5O/c1-23(2)37-15-16-38(22-37)26-18-25(35-6)19-28(20-26)40-27-11-12-30-29-9-7-8-10-31(29)39(32(30)21-27)33-17-24(13-14-36-33)34(3,4)5/h7-21,23H,22H2,1-5H3
• InChIKey: NVDXOMSIFCLWGL-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 37.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	8.78
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-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole (CID 155635755) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2C=CN(C(C)C)C2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole?

The InChIKey is NVDXOMSIFCLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O/c1-23(2)37-15-16-38(22-37)26-18-25(35-6)19-28(20-26)40-27-11-12-30-29-9-7-8-10-31(29)39(32(30)21-27)33-17-24(13-14-36-33)34(3,4)5/h7-21,23H,22H2,1-5H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole has a molecular weight of 527.67 g/mol, XLogP of 8.78, 5 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-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole is sourced from PubChem (CID 155635755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).