9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole

C49H37N5O — CID 155623145

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole (PubChem CID 155623145) has the molecular formula C49H37N5O and a molecular weight of 711.87 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
• PubChem CID: 155623145
• Molecular Formula: C49H37N5O
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.30
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cn2)c1
• InChI: InChI=1S/C49H37N5O/c1-49(2,3)36-24-25-51-47(26-36)54-45-21-12-11-18-43(45)44-23-22-39(30-46(44)54)55-40-28-37(50-4)27-38(29-40)53-32-35(31-52-53)48-41(33-14-7-5-8-15-33)19-13-20-42(48)34-16-9-6-10-17-34/h5-32H,1-3H3
• InChIKey: ZBINOLZIWMTJAN-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 49.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	13.01
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-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole (CID 155623145) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cn2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole?

The InChIKey is ZBINOLZIWMTJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5O/c1-49(2,3)36-24-25-51-47(26-36)54-45-21-12-11-18-43(45)44-23-22-39(30-46(44)54)55-40-28-37(50-4)27-38(29-40)53-32-35(31-52-53)48-41(33-14-7-5-8-15-33)19-13-20-42(48)34-16-9-6-10-17-34/h5-32H,1-3H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole has a molecular weight of 711.87 g/mol, XLogP of 13.01, 7 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-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole is sourced from PubChem (CID 155623145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).