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

C57H33N5S — CID 165383295

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

6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 165383295) has the molecular formula C57H33N5S and a molecular weight of 819.99 g/mol. Its IUPAC name is 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 165383295
• Molecular Formula: C57H33N5S
• Molecular Weight: 819.99 g/mol
• Exact Mass: 819.25
• IUPAC Name: 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3nsnc34)cc2)cc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c1
• InChI: InChI=1S/C57H33N5S/c1-3-16-40-37(12-1)31-48(44-20-7-5-18-42(40)44)53-33-52(59-57(60-53)49-32-38-13-2-4-17-41(38)43-19-6-8-21-45(43)49)39-15-11-14-36(30-39)34-24-26-35(27-25-34)55-47-28-29-51-56(62-63-61-51)54(47)46-22-9-10-23-50(46)58-55/h1-33H
• InChIKey: QQZOGRYTTCKXNM-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.99
LogP ≤ 5	15.13
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 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 165383295) is 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3nsnc34)cc2)cc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c1.

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

The InChIKey is QQZOGRYTTCKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5S/c1-3-16-40-37(12-1)31-48(44-20-7-5-18-42(40)44)53-33-52(59-57(60-53)49-32-38-13-2-4-17-41(38)43-19-6-8-21-45(43)49)39-15-11-14-36(30-39)34-24-26-35(27-25-34)55-47-28-29-51-56(62-63-61-51)54(47)46-22-9-10-23-50(46)58-55/h1-33H.

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

6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 819.99 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165383295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).