2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

C55H43N3 — CID 145377613

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

2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 145377613) has the molecular formula C55H43N3 and a molecular weight of 745.97 g/mol. Its IUPAC name is 2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 145377613
• Molecular Formula: C55H43N3
• Molecular Weight: 745.97 g/mol
• Exact Mass: 745.35
• IUPAC Name: 2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)C2=C(CCC=C2)c2cc(-c3cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3)ccc21
• InChI: InChI=1S/C55H43N3/c1-54(2)47-20-12-10-18-43(47)45-32-37(24-26-49(45)54)40-29-41(38-25-27-50-46(33-38)44-19-11-13-21-48(44)55(50,3)4)31-42(30-40)53-57-51(35-15-6-5-7-16-35)56-52(58-53)39-23-22-34-14-8-9-17-36(34)28-39/h5-10,12-18,20-33H,11,19H2,1-4H3
• InChIKey: KAJJOZMIUIAQMS-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.97
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (CID 145377613) is 2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is CC1(C)C2=C(CCC=C2)c2cc(-c3cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3)ccc21.

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

The InChIKey is KAJJOZMIUIAQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N3/c1-54(2)47-20-12-10-18-43(47)45-32-37(24-26-49(45)54)40-29-41(38-25-27-50-46(33-38)44-19-11-13-21-48(44)55(50,3)4)31-42(30-40)53-57-51(35-15-6-5-7-16-35)56-52(58-53)39-23-22-34-14-8-9-17-36(34)28-39/h5-10,12-18,20-33H,11,19H2,1-4H3.

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

2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 745.97 g/mol, XLogP of 14.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 145377613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).