3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole

C53H53N3O — CID 155617335

About 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole

3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole (PubChem CID 155617335) has the molecular formula C53H53N3O and a molecular weight of 748.03 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole
• PubChem CID: 155617335
• Molecular Formula: C53H53N3O
• Molecular Weight: 748.03 g/mol
• Exact Mass: 747.42
• IUPAC Name: 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole
• SMILES: [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2oc3ccccc3c2c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C53H53N3O/c1-50(2,3)31-18-22-40-36(26-31)37-27-32(51(4,5)6)19-23-41(37)55(40)44-30-46-47(35-16-14-15-17-45(35)57-46)49(48(44)54-13)56-42-24-20-33(52(7,8)9)28-38(42)39-29-34(53(10,11)12)21-25-43(39)56/h14-30H,1-12H3
• InChIKey: JGRSITQAMNYMMB-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 27.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.03
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole (CID 155617335) is 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole is [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2oc3ccccc3c2c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole?

The InChIKey is JGRSITQAMNYMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N3O/c1-50(2,3)31-18-22-40-36(26-31)37-27-32(51(4,5)6)19-23-41(37)55(40)44-30-46-47(35-16-14-15-17-45(35)57-46)49(48(44)54-13)56-42-24-20-33(52(7,8)9)28-38(42)39-29-34(53(10,11)12)21-25-43(39)56/h14-30H,1-12H3.

What are the key properties of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole?

3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole has a molecular weight of 748.03 g/mol, XLogP of 15.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole is sourced from PubChem (CID 155617335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).