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

C69H63N5O — CID 155617163

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

3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole (PubChem CID 155617163) has the molecular formula C69H63N5O and a molecular weight of 978.30 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole
• PubChem CID: 155617163
• Molecular Formula: C69H63N5O
• Molecular Weight: 978.30 g/mol
• Exact Mass: 977.50
• IUPAC Name: 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c(oc3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C69H63N5O/c1-66(2,3)43-27-31-56-49(35-43)50-36-44(67(4,5)6)28-32-57(50)73(56)60-40-55(70-13)62(74-58-33-29-45(68(7,8)9)37-51(58)52-38-46(69(10,11)12)30-34-59(52)74)64-61(60)48-26-20-25-47(63(48)75-64)54-39-53(41-21-16-14-17-22-41)71-65(72-54)42-23-18-15-19-24-42/h14-40H,1-12H3
• InChIKey: QJBICMKHXUHEIF-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 53.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.30
LogP ≤ 5	19.31
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 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole (CID 155617163) is 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole.

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

The canonical SMILES for 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole is [C-]#[N+]c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c(oc3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c1-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)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole?

The InChIKey is QJBICMKHXUHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63N5O/c1-66(2,3)43-27-31-56-49(35-43)50-36-44(67(4,5)6)28-32-57(50)73(56)60-40-55(70-13)62(74-58-33-29-45(68(7,8)9)37-51(58)52-38-46(69(10,11)12)30-34-59(52)74)64-61(60)48-26-20-25-47(63(48)75-64)54-39-53(41-21-16-14-17-22-41)71-65(72-54)42-23-18-15-19-24-42/h14-40H,1-12H3.

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

3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole has a molecular weight of 978.30 g/mol, XLogP of 19.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)-3-isocyanodibenzofuran-4-yl]carbazole is sourced from PubChem (CID 155617163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).