3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

C51H30N4 — CID 58068624

About 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068624) has the molecular formula C51H30N4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

• Compound Name: 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
• PubChem CID: 58068624
• Molecular Formula: C51H30N4
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.25
• IUPAC Name: 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2cc(-c3nnc4c5ccccc5c5ccccc5n34)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21
• InChI: InChI=1S/C51H30N4/c1-2-19-41-33(13-1)38-16-5-12-24-48(38)55-49(52-53-50(41)55)31-25-27-36-37-28-26-32(54-46-22-10-6-17-39(46)40-18-7-11-23-47(40)54)30-45(37)51(44(36)29-31)42-20-8-3-14-34(42)35-15-4-9-21-43(35)51/h1-30H
• InChIKey: OVKBJFKOWHRYLQ-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	12.14
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 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The IUPAC name of 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068624) is 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

What is the SMILES notation for 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The canonical SMILES for 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc2c(c1)-c1ccccc1C21c2cc(-c3nnc4c5ccccc5c5ccccc5n34)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.

What is the InChIKey of 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?

The InChIKey is OVKBJFKOWHRYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4/c1-2-19-41-33(13-1)38-16-5-12-24-48(38)55-49(52-53-50(41)55)31-25-27-36-37-28-26-32(54-46-22-10-6-17-39(46)40-18-7-11-23-47(40)54)30-45(37)51(44(36)29-31)42-20-8-3-14-34(42)35-15-4-9-21-43(35)51/h1-30H.

What are the key properties of 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?

3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 698.83 g/mol, XLogP of 12.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).