2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine

C56H37N3 — CID 118426887

About 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine

2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine (PubChem CID 118426887) has the molecular formula C56H37N3 and a molecular weight of 751.93 g/mol. Its IUPAC name is 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine
• PubChem CID: 118426887
• Molecular Formula: C56H37N3
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.30
• IUPAC Name: 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccc4ccccc4c3-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)c21
• InChI: InChI=1S/C56H37N3/c1-56(2)50-21-10-9-18-46(50)48-19-11-20-49(52(48)56)47-31-26-36-14-5-8-17-45(36)51(47)55-58-53(39-27-29-43-37(32-39)24-22-34-12-3-6-15-41(34)43)57-54(59-55)40-28-30-44-38(33-40)25-23-35-13-4-7-16-42(35)44/h3-33H,1-2H3
• InChIKey: RRRUNFRNCKBQCK-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
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 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine (CID 118426887) is 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2cccc(-c3ccc4ccccc4c3-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)c21.

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

The InChIKey is RRRUNFRNCKBQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3/c1-56(2)50-21-10-9-18-46(50)48-19-11-20-49(52(48)56)47-31-26-36-14-5-8-17-45(36)51(47)55-58-53(39-27-29-43-37(32-39)24-22-34-12-3-6-15-41(34)43)57-54(59-55)40-28-30-44-38(33-40)25-23-35-13-4-7-16-42(35)44/h3-33H,1-2H3.

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

2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine has a molecular weight of 751.93 g/mol, XLogP of 14.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 118426887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).