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

C64H47N3 — CID 153302646

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

2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine (PubChem CID 153302646) has the molecular formula C64H47N3 and a molecular weight of 858.10 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
• PubChem CID: 153302646
• Molecular Formula: C64H47N3
• Molecular Weight: 858.10 g/mol
• Exact Mass: 857.38
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5C(C)(C)c5ccccc54)n3)cc21
• InChI: InChI=1S/C64H47N3/c1-62(2)51-25-13-11-23-47(51)49-33-31-42(38-57(49)62)59-65-60(67-61(66-59)46-36-44(40-19-7-5-8-20-40)35-45(37-46)41-21-9-6-10-22-41)43-32-34-50-48-24-12-14-26-52(48)64(58(50)39-43)55-29-17-15-27-53(55)63(3,4)54-28-16-18-30-56(54)64/h5-39H,1-4H3
• InChIKey: JVXIAFBSXVJEAY-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.10
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine (CID 153302646) is 2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5C(C)(C)c5ccccc54)n3)cc21.

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

The InChIKey is JVXIAFBSXVJEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47N3/c1-62(2)51-25-13-11-23-47(51)49-33-31-42(38-57(49)62)59-65-60(67-61(66-59)46-36-44(40-19-7-5-8-20-40)35-45(37-46)41-21-9-6-10-22-41)43-32-34-50-48-24-12-14-26-52(48)64(58(50)39-43)55-29-17-15-27-53(55)63(3,4)54-28-16-18-30-56(54)64/h5-39H,1-4H3.

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

2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine has a molecular weight of 858.10 g/mol, XLogP of 15.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 153302646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).