phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine

C58H39N5O — CID 118508017

About phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine

phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine (PubChem CID 118508017) has the molecular formula C58H39N5O and a molecular weight of 821.98 g/mol. Its IUPAC name is phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine
• PubChem CID: 118508017
• Molecular Formula: C58H39N5O
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.32
• IUPAC Name: phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine
• SMILES: NC(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)cc5c34)n2)cc1
• InChI: InChI=1S/C58H39N5O/c59-55(38-16-6-2-7-17-38)39-26-28-41(29-27-39)57-60-56(40-18-8-3-9-19-40)61-58(62-57)47-23-13-25-53-54(47)49-36-44(31-33-52(49)64-53)43-30-32-51-48(35-43)46-22-10-11-24-50(46)63(51)45-21-12-20-42(34-45)37-14-4-1-5-15-37/h1-36,55H,59H2
• InChIKey: OIHPJLPBYMZJCO-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 82.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine?

The IUPAC name of phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine (CID 118508017) is phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine.

What is the SMILES notation for phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine?

The canonical SMILES for phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine is NC(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)cc5c34)n2)cc1.

What is the InChIKey of phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine?

The InChIKey is OIHPJLPBYMZJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N5O/c59-55(38-16-6-2-7-17-38)39-26-28-41(29-27-39)57-60-56(40-18-8-3-9-19-40)61-58(62-57)47-23-13-25-53-54(47)49-36-44(31-33-52(49)64-53)43-30-32-51-48(35-43)46-22-10-11-24-50(46)63(51)45-21-12-20-42(34-45)37-14-4-1-5-15-37/h1-36,55H,59H2.

What are the key properties of phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine?

phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine has a molecular weight of 821.98 g/mol, XLogP of 14.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[4-[4-phenyl-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]methanamine is sourced from PubChem (CID 118508017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).