5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]

C48H38N4 — CID 167270013

About 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]

5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] (PubChem CID 167270013) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine].

Molecular Properties

• Compound Name: 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
• PubChem CID: 167270013
• Molecular Formula: C48H38N4
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.31
• IUPAC Name: 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4-c4ccncc4C54C5CC6CC(C5)CC4C6)n3)c2)cc1
• InChI: InChI=1S/C48H38N4/c1-4-11-32(12-5-1)35-26-36(33-13-6-2-7-14-33)28-37(27-35)46-50-45(34-15-8-3-9-16-34)51-47(52-46)41-17-10-18-42-44(41)40-19-20-49-29-43(40)48(42)38-22-30-21-31(24-38)25-39(48)23-30/h1-20,26-31,38-39H,21-25H2
• InChIKey: PPDMDGNMJTXCPM-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?

The IUPAC name of 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] (CID 167270013) is 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine].

What is the SMILES notation for 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?

The canonical SMILES for 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5c4-c4ccncc4C54C5CC6CC(C5)CC4C6)n3)c2)cc1.

What is the InChIKey of 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?

The InChIKey is PPDMDGNMJTXCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4/c1-4-11-32(12-5-1)35-26-36(33-13-6-2-7-14-33)28-37(27-35)46-50-45(34-15-8-3-9-16-34)51-47(52-46)41-17-10-18-42-44(41)40-19-20-49-29-43(40)48(42)38-22-30-21-31(24-38)25-39(48)23-30/h1-20,26-31,38-39H,21-25H2.

What are the key properties of 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?

5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] has a molecular weight of 670.86 g/mol, XLogP of 11.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] is sourced from PubChem (CID 167270013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).