9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole

C77H47N5O — CID 155617359

About 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole

9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole (PubChem CID 155617359) has the molecular formula C77H47N5O and a molecular weight of 1058.26 g/mol. Its IUPAC name is 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole
• PubChem CID: 155617359
• Molecular Formula: C77H47N5O
• Molecular Weight: 1058.26 g/mol
• Exact Mass: 1057.38
• IUPAC Name: 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1oc1c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cccc12
• InChI: InChI=1S/C77H47N5O/c1-78-67-48-72(81-68-39-35-55(49-21-8-2-9-22-49)43-61(68)62-44-56(36-40-69(62)81)50-23-10-3-11-24-50)74(82-70-41-37-57(51-25-12-4-13-26-51)45-63(70)64-46-58(38-42-71(64)82)52-27-14-5-15-28-52)73-59-33-20-34-60(75(59)83-76(67)73)77-79-65(53-29-16-6-17-30-53)47-66(80-77)54-31-18-7-19-32-54/h2-48H
• InChIKey: VSDPSIIJJXIEPJ-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 53.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.26
LogP ≤ 5	20.79
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-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole (CID 155617359) is 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole is [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1oc1c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cccc12.

What is the InChIKey of 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole?

The InChIKey is VSDPSIIJJXIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47N5O/c1-78-67-48-72(81-68-39-35-55(49-21-8-2-9-22-49)43-61(68)62-44-56(36-40-69(62)81)50-23-10-3-11-24-50)74(82-70-41-37-57(51-25-12-4-13-26-51)45-63(70)64-46-58(38-42-71(64)82)52-27-14-5-15-28-52)73-59-33-20-34-60(75(59)83-76(67)73)77-79-65(53-29-16-6-17-30-53)47-66(80-77)54-31-18-7-19-32-54/h2-48H.

What are the key properties of 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole?

9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole has a molecular weight of 1058.26 g/mol, XLogP of 20.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-isocyanodibenzofuran-2-yl]-3,6-diphenylcarbazole is sourced from PubChem (CID 155617359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).