2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine

C61H56N4 — CID 166571189

About 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine

2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 166571189) has the molecular formula C61H56N4 and a molecular weight of 845.15 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 166571189
• Molecular Formula: C61H56N4
• Molecular Weight: 845.15 g/mol
• Exact Mass: 844.45
• IUPAC Name: 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine
• SMILES: CC(C)(C)c1nc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6ccccc6c5)ccc3-4)nc2)nc(-c2cccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)n1
• InChI: InChI=1S/C61H56N4/c1-60(2,3)59-64-57(50-26-16-25-46(37-50)44-24-15-21-42(35-44)20-10-7-6-9-17-41-18-11-8-12-19-41)63-58(65-59)51-31-34-56(62-40-51)49-30-33-53-52-32-29-48(38-54(52)61(4,5)55(53)39-49)47-28-27-43-22-13-14-23-45(43)36-47/h8,11-16,18-19,21-40H,6-7,9-10,17,20H2,1-5H3
• InChIKey: ONRYGLWWXZRDCT-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.15
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine (CID 166571189) is 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine is CC(C)(C)c1nc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6ccccc6c5)ccc3-4)nc2)nc(-c2cccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)n1.

What is the InChIKey of 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is ONRYGLWWXZRDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56N4/c1-60(2,3)59-64-57(50-26-16-25-46(37-50)44-24-15-21-42(35-44)20-10-7-6-9-17-41-18-11-8-12-19-41)63-58(65-59)51-31-34-56(62-40-51)49-30-33-53-52-32-29-48(38-54(52)61(4,5)55(53)39-49)47-28-27-43-22-13-14-23-45(43)36-47/h8,11-16,18-19,21-40H,6-7,9-10,17,20H2,1-5H3.

What are the key properties of 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine?

2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 845.15 g/mol, XLogP of 15.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 166571189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).