6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine

C65H40N4 — CID 129200923

About 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine (PubChem CID 129200923) has the molecular formula C65H40N4 and a molecular weight of 877.06 g/mol. Its IUPAC name is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine
• PubChem CID: 129200923
• Molecular Formula: C65H40N4
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.33
• IUPAC Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C65H40N4/c1-3-18-43(19-4-1)62-67-63(44-20-5-2-6-21-44)69-64(68-62)47-39-45(41-34-36-42(37-35-41)61-53-26-8-7-22-49(53)52-25-12-16-33-59(52)66-61)38-46(40-47)48-28-17-32-58-60(48)54-27-11-15-31-57(54)65(58)55-29-13-9-23-50(55)51-24-10-14-30-56(51)65/h1-40H
• InChIKey: WHBXPBWSNMBHPQ-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine?

The IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine (CID 129200923) is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine.

What is the SMILES notation for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine?

The canonical SMILES for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc6ccccc6c6ccccc56)cc4)cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1.

What is the InChIKey of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine?

The InChIKey is WHBXPBWSNMBHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4/c1-3-18-43(19-4-1)62-67-63(44-20-5-2-6-21-44)69-64(68-62)47-39-45(41-34-36-42(37-35-41)61-53-26-8-7-22-49(53)52-25-12-16-33-59(52)66-61)38-46(40-47)48-28-17-32-58-60(48)54-27-11-15-31-57(54)65(58)55-29-13-9-23-50(55)51-24-10-14-30-56(51)65/h1-40H.

What are the key properties of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine?

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine has a molecular weight of 877.06 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenanthridine is sourced from PubChem (CID 129200923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).