2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine

C58H42N4 — CID 164819180

About 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine

2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine (PubChem CID 164819180) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
• PubChem CID: 164819180
• Molecular Formula: C58H42N4
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.34
• IUPAC Name: 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
• SMILES: c1cncc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c1
• InChI: InChI=1S/C58H42N4/c1-2-14-41-36(12-1)31-50(43-16-4-3-15-42(41)43)56-60-55(38-13-11-25-59-33-38)61-57(62-56)54-48-20-7-5-18-46(48)53(47-19-6-8-21-49(47)54)37-23-24-45-44-17-9-10-22-51(44)58(52(45)32-37)39-27-34-26-35(29-39)30-40(58)28-34/h1-25,31-35,39-40H,26-30H2
• InChIKey: YDIREMAXYZOALZ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine?

The IUPAC name of 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine (CID 164819180) is 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine.

What is the SMILES notation for 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine?

The canonical SMILES for 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine is c1cncc(-c2nc(-c3c4ccccc4c(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c1.

What is the InChIKey of 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine?

The InChIKey is YDIREMAXYZOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4/c1-2-14-41-36(12-1)31-50(43-16-4-3-15-42(41)43)56-60-55(38-13-11-25-59-33-38)61-57(62-56)54-48-20-7-5-18-46(48)53(47-19-6-8-21-49(47)54)37-23-24-45-44-17-9-10-22-51(44)58(52(45)32-37)39-27-34-26-35(29-39)30-40(58)28-34/h1-25,31-35,39-40H,26-30H2.

What are the key properties of 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine?

2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine has a molecular weight of 795.00 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine is sourced from PubChem (CID 164819180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).