2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine

C58H34N4O — CID 164766202

About 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 164766202) has the molecular formula C58H34N4O and a molecular weight of 802.94 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 164766202
• Molecular Formula: C58H34N4O
• Molecular Weight: 802.94 g/mol
• Exact Mass: 802.27
• IUPAC Name: 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4ccccc34)cc2)c1
• InChI: InChI=1S/C58H34N4O/c1-59-43-18-12-15-39(32-43)36-25-27-37(28-26-36)50-34-52-47-22-8-6-20-45(47)51(35-53(52)46-21-7-5-19-44(46)50)40-16-11-17-41(31-40)57-60-56(38-13-3-2-4-14-38)61-58(62-57)42-29-30-49-48-23-9-10-24-54(48)63-55(49)33-42/h2-35H
• InChIKey: DJIWWRZARWGPRW-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.94
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine (CID 164766202) is 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4ccccc34)cc2)c1.

What is the InChIKey of 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is DJIWWRZARWGPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O/c1-59-43-18-12-15-39(32-43)36-25-27-37(28-26-36)50-34-52-47-22-8-6-20-45(47)51(35-53(52)46-21-7-5-19-44(46)50)40-16-11-17-41(31-40)57-60-56(38-13-3-2-4-14-38)61-58(62-57)42-29-30-49-48-23-9-10-24-54(48)63-55(49)33-42/h2-35H.

What are the key properties of 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine?

2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 802.94 g/mol, XLogP of 15.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-[3-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164766202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).