6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine

C56H34N6 — CID 126681876

About 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine

6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine (PubChem CID 126681876) has the molecular formula C56H34N6 and a molecular weight of 790.93 g/mol. Its IUPAC name is 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine
• PubChem CID: 126681876
• Molecular Formula: C56H34N6
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.28
• IUPAC Name: 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2cc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)nc(-c3nc4ccccc4c4c3ccc3ccccc34)n2)cc1
• InChI: InChI=1S/C56H34N6/c1-4-19-36(20-5-1)47-34-48(59-56(58-47)52-45-33-32-35-18-10-11-25-39(35)49(45)44-30-16-17-31-46(44)57-52)50-40-26-12-14-28-42(40)51(43-29-15-13-27-41(43)50)55-61-53(37-21-6-2-7-22-37)60-54(62-55)38-23-8-3-9-24-38/h1-34H
• InChIKey: NGHAXLIJWDSBIY-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine?

The IUPAC name of 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine (CID 126681876) is 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine?

The canonical SMILES for 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine is c1ccc(-c2cc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)nc(-c3nc4ccccc4c4c3ccc3ccccc34)n2)cc1.

What is the InChIKey of 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine?

The InChIKey is NGHAXLIJWDSBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6/c1-4-19-36(20-5-1)47-34-48(59-56(58-47)52-45-33-32-35-18-10-11-25-39(35)49(45)44-30-16-17-31-46(44)57-52)50-40-26-12-14-28-42(40)51(43-29-15-13-27-41(43)50)55-61-53(37-21-6-2-7-22-37)60-54(62-55)38-23-8-3-9-24-38/h1-34H.

What are the key properties of 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine?

6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine has a molecular weight of 790.93 g/mol, XLogP of 13.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-2-yl]benzo[k]phenanthridine is sourced from PubChem (CID 126681876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).