5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline

C58H34N6S — CID 153466199

About 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline

5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline (PubChem CID 153466199) has the molecular formula C58H34N6S and a molecular weight of 847.02 g/mol. Its IUPAC name is 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline.

Molecular Properties

• Compound Name: 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline
• PubChem CID: 153466199
• Molecular Formula: C58H34N6S
• Molecular Weight: 847.02 g/mol
• Exact Mass: 846.26
• IUPAC Name: 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline
• SMILES: c1cncc(-c2ccc(-c3nc(-c4cc(-c5c6ccccc6cc6ncccc56)cc(-c5c6ccccc6cc6ncccc56)c4)nc(-c4cccc5c4sc4ccccc45)n3)cc2)c1
• InChI: InChI=1S/C58H34N6S/c1-3-14-43-37(11-1)32-50-47(19-9-27-60-50)53(43)40-29-41(54-44-15-4-2-12-38(44)33-51-48(54)20-10-28-61-51)31-42(30-40)57-62-56(36-24-22-35(23-25-36)39-13-8-26-59-34-39)63-58(64-57)49-18-7-17-46-45-16-5-6-21-52(45)65-55(46)49/h1-34H
• InChIKey: XWVFTVYPXGWCBK-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.02
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline?

The IUPAC name of 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline (CID 153466199) is 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline.

What is the SMILES notation for 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline?

The canonical SMILES for 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline is c1cncc(-c2ccc(-c3nc(-c4cc(-c5c6ccccc6cc6ncccc56)cc(-c5c6ccccc6cc6ncccc56)c4)nc(-c4cccc5c4sc4ccccc45)n3)cc2)c1.

What is the InChIKey of 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline?

The InChIKey is XWVFTVYPXGWCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N6S/c1-3-14-43-37(11-1)32-50-47(19-9-27-60-50)53(43)40-29-41(54-44-15-4-2-12-38(44)33-51-48(54)20-10-28-61-51)31-42(30-40)57-62-56(36-24-22-35(23-25-36)39-13-8-26-59-34-39)63-58(64-57)49-18-7-17-46-45-16-5-6-21-52(45)65-55(46)49/h1-34H.

What are the key properties of 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline?

5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline has a molecular weight of 847.02 g/mol, XLogP of 15.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-benzo[g]quinolin-5-yl-5-[4-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]quinoline is sourced from PubChem (CID 153466199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).