2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine

C45H36FN3 — CID 146368784

About 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine

2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine (PubChem CID 146368784) has the molecular formula C45H36FN3 and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine
• PubChem CID: 146368784
• Molecular Formula: C45H36FN3
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.29
• IUPAC Name: 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccc(-c5ccc(F)cc5)cc4)nc(-c4ccc5c(c4)C4C=CC=CC4C5(C)C)n3)c21
• InChI: InChI=1S/C45H36FN3/c1-44(2)37-14-7-6-11-33(37)36-26-30(22-25-39(36)44)42-47-41(29-18-16-27(17-19-29)28-20-23-31(46)24-21-28)48-43(49-42)35-13-9-12-34-32-10-5-8-15-38(32)45(3,4)40(34)35/h5-26,33,37H,1-4H3
• InChIKey: YMYVBCAAUAFJSP-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine (CID 146368784) is 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccc(-c5ccc(F)cc5)cc4)nc(-c4ccc5c(c4)C4C=CC=CC4C5(C)C)n3)c21.

What is the InChIKey of 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine?

The InChIKey is YMYVBCAAUAFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36FN3/c1-44(2)37-14-7-6-11-33(37)36-26-30(22-25-39(36)44)42-47-41(29-18-16-27(17-19-29)28-20-23-31(46)24-21-28)48-43(49-42)35-13-9-12-34-32-10-5-8-15-38(32)45(3,4)40(34)35/h5-26,33,37H,1-4H3.

What are the key properties of 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine?

2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine has a molecular weight of 637.80 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-4b,8a-dihydrofluoren-3-yl)-4-(9,9-dimethylfluoren-1-yl)-6-[4-(4-fluorophenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 146368784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).