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

C56H37N3 — CID 118427232

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

2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine (PubChem CID 118427232) has the molecular formula C56H37N3 and a molecular weight of 751.93 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine
• PubChem CID: 118427232
• Molecular Formula: C56H37N3
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.30
• IUPAC Name: 2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)c4ccccc34)cccc21
• InChI: InChI=1S/C56H37N3/c1-56(2)50-28-14-13-26-47(50)52-45(27-15-29-51(52)56)44-30-31-46(41-23-10-9-22-40(41)44)53-57-54(48-32-34-16-3-5-18-36(34)38-20-7-11-24-42(38)48)59-55(58-53)49-33-35-17-4-6-19-37(35)39-21-8-12-25-43(39)49/h3-33H,1-2H3
• InChIKey: XFHNQVHDJBEZCV-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-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine?

The IUPAC name of 2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine (CID 118427232) is 2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)c4ccccc34)cccc21.

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

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

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

2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-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-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine is sourced from PubChem (CID 118427232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).