2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine

C57H46N8 — CID 167162779

About 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167162779) has the molecular formula C57H46N8 and a molecular weight of 843.05 g/mol. Its IUPAC name is 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167162779
• Molecular Formula: C57H46N8
• Molecular Weight: 843.05 g/mol
• Exact Mass: 842.38
• IUPAC Name: 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1CC2CC(C)C3(c4ccccc4-c4cc(-c5nc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)n5)ccc43)C(C1)C2
• InChI: InChI=1S/C57H46N8/c1-35-29-37-31-36(2)57(43(30-35)32-37)46-26-16-15-25-44(46)45-33-42(27-28-47(45)57)54-58-48(55-62-50(38-17-7-3-8-18-38)60-51(63-55)39-19-9-4-10-20-39)34-49(59-54)56-64-52(40-21-11-5-12-22-40)61-53(65-56)41-23-13-6-14-24-41/h3-28,33-37,43H,29-32H2,1-2H3
• InChIKey: KASKQIKMRWISCG-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 167162779) is 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine is CC1CC2CC(C)C3(c4ccccc4-c4cc(-c5nc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)n5)ccc43)C(C1)C2.

What is the InChIKey of 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is KASKQIKMRWISCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N8/c1-35-29-37-31-36(2)57(43(30-35)32-37)46-26-16-15-25-44(46)45-33-42(27-28-47(45)57)54-58-48(55-62-50(38-17-7-3-8-18-38)60-51(63-55)39-19-9-4-10-20-39)34-49(59-54)56-64-52(40-21-11-5-12-22-40)61-53(65-56)41-23-13-6-14-24-41/h3-28,33-37,43H,29-32H2,1-2H3.

What are the key properties of 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine?

2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 843.05 g/mol, XLogP of 12.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167162779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).