9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C53H31N5S2 — CID 165383334

About 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383334) has the molecular formula C53H31N5S2 and a molecular weight of 802.00 g/mol. Its IUPAC name is 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383334
• Molecular Formula: C53H31N5S2
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.20
• IUPAC Name: 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6nsnc6c45)cc3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C53H31N5S2/c1-3-10-36(11-4-1)50-43-28-29-44-51(58-60-57-44)49(43)42-27-26-38(30-47(42)54-50)32-18-22-34(23-19-32)45-31-46(56-53(55-45)37-12-5-2-6-13-37)35-24-20-33(21-25-35)39-15-9-16-41-40-14-7-8-17-48(40)59-52(39)41/h1-31H
• InChIKey: IHFWAKYLHVZOID-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.00
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383334) is 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6nsnc6c45)cc3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1.

What is the InChIKey of 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The InChIKey is IHFWAKYLHVZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5S2/c1-3-10-36(11-4-1)50-43-28-29-44-51(58-60-57-44)49(43)42-27-26-38(30-47(42)54-50)32-18-22-34(23-19-32)45-31-46(56-53(55-45)37-12-5-2-6-13-37)35-24-20-33(21-25-35)39-15-9-16-41-40-14-7-8-17-48(40)59-52(39)41/h1-31H.

What are the key properties of 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 802.00 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).