N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline

C64H45N5 — CID 139455521

About N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline

N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline (PubChem CID 139455521) has the molecular formula C64H45N5 and a molecular weight of 884.10 g/mol. Its IUPAC name is N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline.

Molecular Properties

• Compound Name: N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline
• PubChem CID: 139455521
• Molecular Formula: C64H45N5
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.37
• IUPAC Name: N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline
• SMILES: CN(c1ccccc1)c1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5)ccc43)cc2)c1-c1ccccc1
• InChI: InChI=1S/C64H45N5/c1-68(53-26-12-5-13-27-53)60-31-17-29-55(61(60)47-20-8-3-9-21-47)46-36-39-54(40-37-46)69-58-30-15-14-28-56(58)57-43-51(38-41-59(57)69)50-24-16-25-52(42-50)64-66-62(48-22-10-4-11-23-48)65-63(67-64)49-34-32-45(33-35-49)44-18-6-2-7-19-44/h2-43H,1H3
• InChIKey: CCLMZFSLTVOESP-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.10
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline (CID 139455521) is N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline.

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

The canonical SMILES for N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline is CN(c1ccccc1)c1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c5)ccc43)cc2)c1-c1ccccc1.

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

The InChIKey is CCLMZFSLTVOESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N5/c1-68(53-26-12-5-13-27-53)60-31-17-29-55(61(60)47-20-8-3-9-21-47)46-36-39-54(40-37-46)69-58-30-15-14-28-56(58)57-43-51(38-41-59(57)69)50-24-16-25-52(42-50)64-66-62(48-22-10-4-11-23-48)65-63(67-64)49-34-32-45(33-35-49)44-18-6-2-7-19-44/h2-43H,1H3.

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

N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline has a molecular weight of 884.10 g/mol, XLogP of 16.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline is sourced from PubChem (CID 139455521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).