3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole

C59H57N3O — CID 155617319

About 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole

3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole (PubChem CID 155617319) has the molecular formula C59H57N3O and a molecular weight of 824.12 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole
• PubChem CID: 155617319
• Molecular Formula: C59H57N3O
• Molecular Weight: 824.12 g/mol
• Exact Mass: 823.45
• IUPAC Name: 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c1oc1c(-c3ccccc3)cccc12
• InChI: InChI=1S/C59H57N3O/c1-56(2,3)36-22-26-47-42(30-36)43-31-37(57(4,5)6)23-27-48(43)61(47)51-34-46(60-13)55-52(41-21-17-20-40(54(41)63-55)35-18-15-14-16-19-35)53(51)62-49-28-24-38(58(7,8)9)32-44(49)45-33-39(59(10,11)12)25-29-50(45)62/h14-34H,1-12H3
• InChIKey: FTHHXHOBWARSBR-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 27.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.12
LogP ≤ 5	17.19
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)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole (CID 155617319) is 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole is [C-]#[N+]c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c1oc1c(-c3ccccc3)cccc12.

What is the InChIKey of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole?

The InChIKey is FTHHXHOBWARSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57N3O/c1-56(2,3)36-22-26-47-42(30-36)43-31-37(57(4,5)6)23-27-48(43)61(47)51-34-46(60-13)55-52(41-21-17-20-40(54(41)63-55)35-18-15-14-16-19-35)53(51)62-49-28-24-38(58(7,8)9)32-44(49)45-33-39(59(10,11)12)25-29-50(45)62/h14-34H,1-12H3.

What are the key properties of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole?

3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole has a molecular weight of 824.12 g/mol, XLogP of 17.19, 3 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)-4-isocyano-6-phenyldibenzofuran-2-yl]carbazole is sourced from PubChem (CID 155617319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).