2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine

C63H43N3 — CID 167077104

About 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine

2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine (PubChem CID 167077104) has the molecular formula C63H43N3 and a molecular weight of 842.06 g/mol. Its IUPAC name is 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine
• PubChem CID: 167077104
• Molecular Formula: C63H43N3
• Molecular Weight: 842.06 g/mol
• Exact Mass: 841.35
• IUPAC Name: 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine
• SMILES: C=C/C=C\c1ccc(-c2nc(-c3ccc4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4c3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1C
• InChI: InChI=1S/C63H43N3/c1-3-4-16-42-27-33-47(37-41(42)2)60-64-61(66-62(65-60)49-35-36-54-45(38-49)32-30-44-17-11-12-22-53(44)54)48-34-29-43-28-31-46(39-50(43)40-48)55-24-15-26-58-59(55)56-23-13-14-25-57(56)63(58,51-18-7-5-8-19-51)52-20-9-6-10-21-52/h3-40H,1H2,2H3/b16-4-
• InChIKey: MUVHNQFXASNXRK-XRVIQIRUSA-N
• XLogP: 15.87
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine?

The IUPAC name of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine (CID 167077104) is 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine is C=C/C=C\c1ccc(-c2nc(-c3ccc4ccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4c3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1C.

What is the InChIKey of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine?

The InChIKey is MUVHNQFXASNXRK-XRVIQIRUSA-N. The full InChI is InChI=1S/C63H43N3/c1-3-4-16-42-27-33-47(37-41(42)2)60-64-61(66-62(65-60)49-35-36-54-45(38-49)32-30-44-17-11-12-22-53(44)54)48-34-29-43-28-31-46(39-50(43)40-48)55-24-15-26-58-59(55)56-23-13-14-25-57(56)63(58,51-18-7-5-8-19-51)52-20-9-6-10-21-52/h3-40H,1H2,2H3/b16-4-.

What are the key properties of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine?

2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine has a molecular weight of 842.06 g/mol, XLogP of 15.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine is sourced from PubChem (CID 167077104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).