N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C62H44N4 — CID 66598625

About N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 66598625) has the molecular formula C62H44N4 and a molecular weight of 845.06 g/mol. Its IUPAC name is N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
• PubChem CID: 66598625
• Molecular Formula: C62H44N4
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.36
• IUPAC Name: N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4cccc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)c4ccccc4-c4ccccc43)cc2)cc1
• InChI: InChI=1S/C62H44N4/c1-41-22-32-52(33-23-41)66(53-34-24-42(2)25-35-53)54-36-30-50(31-37-54)62(57-20-9-7-18-55(57)56-19-8-10-21-58(56)62)51-17-11-16-47(40-51)59-63-60(48-28-26-43-12-3-5-14-45(43)38-48)65-61(64-59)49-29-27-44-13-4-6-15-46(44)39-49/h3-40H,1-2H3
• InChIKey: FZTPDBOPGIZKQQ-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The IUPAC name of N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 66598625) is N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

What is the SMILES notation for N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The canonical SMILES for N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4cccc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)c4ccccc4-c4ccccc43)cc2)cc1.

What is the InChIKey of N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

The InChIKey is FZTPDBOPGIZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N4/c1-41-22-32-52(33-23-41)66(53-34-24-42(2)25-35-53)54-36-30-50(31-37-54)62(57-20-9-7-18-55(57)56-19-8-10-21-58(56)62)51-17-11-16-47(40-51)59-63-60(48-28-26-43-12-3-5-14-45(43)38-48)65-61(64-59)49-29-27-44-13-4-6-15-46(44)39-49/h3-40H,1-2H3.

What are the key properties of N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?

N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 845.06 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 66598625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).