5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole

C49H38N6 — CID 168808524

About 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole

5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole (PubChem CID 168808524) has the molecular formula C49H38N6 and a molecular weight of 710.89 g/mol. Its IUPAC name is 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole
• PubChem CID: 168808524
• Molecular Formula: C49H38N6
• Molecular Weight: 710.89 g/mol
• Exact Mass: 710.32
• IUPAC Name: 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)nc(-n4c5ccccc5c5cnccc54)n3)c2)cc1
• InChI: InChI=1S/C49H38N6/c1-50-41-19-15-36(16-20-41)38-5-4-6-39(26-38)47-52-46(53-48(54-47)55-44-8-3-2-7-42(44)43-30-51-22-21-45(43)55)37-11-9-34(10-12-37)35-13-17-40(18-14-35)49-27-31-23-32(28-49)25-33(24-31)29-49/h2-22,26,30-33H,23-25,27-29H2
• InChIKey: MASUEDSJGNUTGZ-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 60.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.89
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole?

The IUPAC name of 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole (CID 168808524) is 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole?

The canonical SMILES for 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole is [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)nc(-n4c5ccccc5c5cnccc54)n3)c2)cc1.

What is the InChIKey of 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole?

The InChIKey is MASUEDSJGNUTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N6/c1-50-41-19-15-36(16-20-41)38-5-4-6-39(26-38)47-52-46(53-48(54-47)55-44-8-3-2-7-42(44)43-30-51-22-21-45(43)55)37-11-9-34(10-12-37)35-13-17-40(18-14-35)49-27-31-23-32(28-49)25-33(24-31)29-49/h2-22,26,30-33H,23-25,27-29H2.

What are the key properties of 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole?

5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole has a molecular weight of 710.89 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-[3-(4-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]pyrido[4,3-b]indole is sourced from PubChem (CID 168808524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).