7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile

C50H38N4O — CID 168807982

About 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile

7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile (PubChem CID 168807982) has the molecular formula C50H38N4O and a molecular weight of 710.88 g/mol. Its IUPAC name is 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
• PubChem CID: 168807982
• Molecular Formula: C50H38N4O
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.30
• IUPAC Name: 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)oc1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)ccc12
• InChI: InChI=1S/C50H38N4O/c51-30-31-10-20-42-43-21-17-39(26-46(43)55-45(42)25-31)35-11-13-38(14-12-35)48-52-47(37-6-2-1-3-7-37)53-49(54-48)44-9-5-4-8-41(44)36-15-18-40(19-16-36)50-27-32-22-33(28-50)24-34(23-32)29-50/h1-21,25-26,32-34H,22-24,27-29H2
• InChIKey: PGUDJZHISGLLTB-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile?

The IUPAC name of 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile (CID 168807982) is 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile is N#Cc1ccc2c(c1)oc1cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)cc3)ccc12.

What is the InChIKey of 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile?

The InChIKey is PGUDJZHISGLLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4O/c51-30-31-10-20-42-43-21-17-39(26-46(43)55-45(42)25-31)35-11-13-38(14-12-35)48-52-47(37-6-2-1-3-7-37)53-49(54-48)44-9-5-4-8-41(44)36-15-18-40(19-16-36)50-27-32-22-33(28-50)24-34(23-32)29-50/h1-21,25-26,32-34H,22-24,27-29H2.

What are the key properties of 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile?

7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 710.88 g/mol, XLogP of 12.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 168807982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).