9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole

C58H35N5O — CID 153301207

About 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole

9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole (PubChem CID 153301207) has the molecular formula C58H35N5O and a molecular weight of 817.95 g/mol. Its IUPAC name is 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
• PubChem CID: 153301207
• Molecular Formula: C58H35N5O
• Molecular Weight: 817.95 g/mol
• Exact Mass: 817.28
• IUPAC Name: 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccccc1
• InChI: InChI=1S/C58H35N5O/c1-59-44-28-31-52-50(36-44)49-32-41(37-16-6-2-7-17-37)27-30-51(49)63(52)55-47(38-18-8-3-9-19-38)33-43(34-48(55)39-20-10-4-11-21-39)58-61-56(40-22-12-5-13-23-40)60-57(62-58)42-26-29-46-45-24-14-15-25-53(45)64-54(46)35-42/h2-36H
• InChIKey: YCZAOCPMOSRXSA-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 61.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	15.42
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-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

The IUPAC name of 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole (CID 153301207) is 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole.

What is the SMILES notation for 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

The canonical SMILES for 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccccc1.

What is the InChIKey of 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

The InChIKey is YCZAOCPMOSRXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5O/c1-59-44-28-31-52-50(36-44)49-32-41(37-16-6-2-7-17-37)27-30-51(49)63(52)55-47(38-18-8-3-9-19-38)33-43(34-48(55)39-20-10-4-11-21-39)58-61-56(40-22-12-5-13-23-40)60-57(62-58)42-26-29-46-45-24-14-15-25-53(45)64-54(46)35-42/h2-36H.

What are the key properties of 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole has a molecular weight of 817.95 g/mol, XLogP of 15.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole is sourced from PubChem (CID 153301207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).