6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C51H39N3 — CID 142504715

About 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 142504715) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 142504715
• Molecular Formula: C51H39N3
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.31
• IUPAC Name: 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=NC(c5ccccc5)NC(c5cc6ccccc6c6ccccc56)N4)cc32)c2ccccc21
• InChI: InChI=1S/C51H39N3/c1-50(2)42-24-12-14-26-44(42)51(45-27-15-13-25-43(45)50)41-23-11-10-22-38(41)39-29-28-34(31-46(39)51)48-52-47(32-16-4-3-5-17-32)53-49(54-48)40-30-33-18-6-7-19-35(33)36-20-8-9-21-37(36)40/h3-31,47,49,53H,1-2H3,(H,52,54)
• InChIKey: AMRRWUKZNOSFIG-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 142504715) is 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=NC(c5ccccc5)NC(c5cc6ccccc6c6ccccc56)N4)cc32)c2ccccc21.

What is the InChIKey of 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is AMRRWUKZNOSFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-50(2)42-24-12-14-26-44(42)51(45-27-15-13-25-43(45)50)41-23-11-10-22-38(41)39-29-28-34(31-46(39)51)48-52-47(32-16-4-3-5-17-32)53-49(54-48)40-30-33-18-6-7-19-35(33)36-20-8-9-21-37(36)40/h3-31,47,49,53H,1-2H3,(H,52,54).

What are the key properties of 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 693.89 g/mol, XLogP of 11.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 142504715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).