9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole

C76H46N6O — CID 155617159

About 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole

9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole (PubChem CID 155617159) has the molecular formula C76H46N6O and a molecular weight of 1059.25 g/mol. Its IUPAC name is 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole
• PubChem CID: 155617159
• Molecular Formula: C76H46N6O
• Molecular Weight: 1059.25 g/mol
• Exact Mass: 1058.37
• IUPAC Name: 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C76H46N6O/c1-77-64-47-69(81-65-39-35-54(48-21-8-2-9-22-48)43-60(65)61-44-55(36-40-66(61)81)49-23-10-3-11-24-49)73-70(58-33-20-34-59(72(58)83-73)76-79-74(52-29-16-6-17-30-52)78-75(80-76)53-31-18-7-19-32-53)71(64)82-67-41-37-56(50-25-12-4-13-26-50)45-62(67)63-46-57(38-42-68(63)82)51-27-14-5-15-28-51/h2-47H
• InChIKey: GXXALJDYDKXEEH-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 66.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.25
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole (CID 155617159) is 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole is [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c2c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole?

The InChIKey is GXXALJDYDKXEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N6O/c1-77-64-47-69(81-65-39-35-54(48-21-8-2-9-22-48)43-60(65)61-44-55(36-40-66(61)81)49-23-10-3-11-24-49)73-70(58-33-20-34-59(72(58)83-73)76-79-74(52-29-16-6-17-30-52)78-75(80-76)53-31-18-7-19-32-53)71(64)82-67-41-37-56(50-25-12-4-13-26-50)45-62(67)63-46-57(38-42-68(63)82)51-27-14-5-15-28-51/h2-47H.

What are the key properties of 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole?

9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole has a molecular weight of 1059.25 g/mol, XLogP of 20.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(3,6-diphenylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-isocyanodibenzofuran-4-yl]-3,6-diphenylcarbazole is sourced from PubChem (CID 155617159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).