4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C51H29N5S — CID 165383243

About 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383243) has the molecular formula C51H29N5S and a molecular weight of 743.90 g/mol. Its IUPAC name is 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383243
• Molecular Formula: C51H29N5S
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.21
• IUPAC Name: 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc3ccccc3c3c2cc(-c2cc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n2)c2nsnc23)cc1
• InChI: InChI=1S/C51H29N5S/c1-2-14-30(15-3-1)48-43-28-42(49-50(56-57-55-49)47(43)39-24-12-13-25-44(39)52-48)46-29-45(40-26-31-16-4-6-18-33(31)35-20-8-10-22-37(35)40)53-51(54-46)41-27-32-17-5-7-19-34(32)36-21-9-11-23-38(36)41/h1-29H
• InChIKey: BFDNTCSIAZCEGY-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383243) is 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc3ccccc3c3c2cc(-c2cc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n2)c2nsnc23)cc1.

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

The InChIKey is BFDNTCSIAZCEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N5S/c1-2-14-30(15-3-1)48-43-28-42(49-50(56-57-55-49)47(43)39-24-12-13-25-44(39)52-48)46-29-45(40-26-31-16-4-6-18-33(31)35-20-8-10-22-37(35)40)53-51(54-46)41-27-32-17-5-7-19-34(32)36-21-9-11-23-38(36)41/h1-29H.

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

4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 743.90 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).