9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine

C57H42N4O — CID 170021431

About 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine

9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine (PubChem CID 170021431) has the molecular formula C57H42N4O and a molecular weight of 798.99 g/mol. Its IUPAC name is 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine.

Molecular Properties

• Compound Name: 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine
• PubChem CID: 170021431
• Molecular Formula: C57H42N4O
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.34
• IUPAC Name: 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine
• SMILES: C1=CCCC(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5=c6c(oc7cc(N(c8ccccc8)c8cccc(-c9ccccc9)c8)ccc67)=CCC5)cc4)n3)c2)=C1
• InChI: InChI=1S/C57H42N4O/c1-5-16-39(17-6-1)44-22-13-24-46(36-44)57-59-55(42-20-9-3-10-21-42)58-56(60-57)43-32-30-41(31-33-43)50-28-15-29-52-54(50)51-35-34-49(38-53(51)62-52)61(47-25-11-4-12-26-47)48-27-14-23-45(37-48)40-18-7-2-8-19-40/h1-5,7-14,16,18-27,29-38H,6,15,17,28H2
• InChIKey: KVKHCBPOTWUFAI-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine?

The IUPAC name of 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine (CID 170021431) is 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine.

What is the SMILES notation for 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine?

The canonical SMILES for 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine is C1=CCCC(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5=c6c(oc7cc(N(c8ccccc8)c8cccc(-c9ccccc9)c8)ccc67)=CCC5)cc4)n3)c2)=C1.

What is the InChIKey of 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine?

The InChIKey is KVKHCBPOTWUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4O/c1-5-16-39(17-6-1)44-22-13-24-46(36-44)57-59-55(42-20-9-3-10-21-42)58-56(60-57)43-32-30-41(31-33-43)50-28-15-29-52-54(50)51-35-34-49(38-53(51)62-52)61(47-25-11-4-12-26-47)48-27-14-23-45(37-48)40-18-7-2-8-19-40/h1-5,7-14,16,18-27,29-38H,6,15,17,28H2.

What are the key properties of 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine?

9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine has a molecular weight of 798.99 g/mol, XLogP of 13.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-N-phenyl-N-(3-phenylphenyl)-7,8-dihydrodibenzofuran-3-amine is sourced from PubChem (CID 170021431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).