2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine

C66H48N4O2 — CID 169054639

About 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine

2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 169054639) has the molecular formula C66H48N4O2 and a molecular weight of 929.14 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
• PubChem CID: 169054639
• Molecular Formula: C66H48N4O2
• Molecular Weight: 929.14 g/mol
• Exact Mass: 928.38
• IUPAC Name: 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3oc4c(-c5nc(-c6cc(-c7ccncc7)cc(-c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7)c6)nc(-c6cccc7c6oc6ccccc67)n5)cc(-c5ccccc5)cc4c3c2)cc1
• InChI: InChI=1S/C66H48N4O2/c1-3-10-43(11-4-1)47-20-23-60-56(34-47)57-35-50(44-12-5-2-6-13-44)36-58(62(57)72-60)65-69-63(68-64(70-65)55-16-9-15-54-53-14-7-8-17-59(53)71-61(54)55)51-32-48(31-49(33-51)46-24-26-67-27-25-46)45-18-21-52(22-19-45)66-37-40-28-41(38-66)30-42(29-40)39-66/h1-27,31-36,40-42H,28-30,37-39H2
• InChIKey: JTGWIXCHRBATBD-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.14
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine?

The IUPAC name of 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine (CID 169054639) is 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine?

The canonical SMILES for 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine is c1ccc(-c2ccc3oc4c(-c5nc(-c6cc(-c7ccncc7)cc(-c7ccc(C89CC%10CC(CC(C%10)C8)C9)cc7)c6)nc(-c6cccc7c6oc6ccccc67)n5)cc(-c5ccccc5)cc4c3c2)cc1.

What is the InChIKey of 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine?

The InChIKey is JTGWIXCHRBATBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N4O2/c1-3-10-43(11-4-1)47-20-23-60-56(34-47)57-35-50(44-12-5-2-6-13-44)36-58(62(57)72-60)65-69-63(68-64(70-65)55-16-9-15-54-53-14-7-8-17-59(53)71-61(54)55)51-32-48(31-49(33-51)46-24-26-67-27-25-46)45-18-21-52(22-19-45)66-37-40-28-41(38-66)30-42(29-40)39-66/h1-27,31-36,40-42H,28-30,37-39H2.

What are the key properties of 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine?

2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 929.14 g/mol, XLogP of 17.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 169054639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).