11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C77H45N11S2 — CID 167541749

About 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine

11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 167541749) has the molecular formula C77H45N11S2 and a molecular weight of 1188.42 g/mol. Its IUPAC name is 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 167541749
• Molecular Formula: C77H45N11S2
• Molecular Weight: 1188.42 g/mol
• Exact Mass: 1187.33
• IUPAC Name: 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc6nc(-c7ccccc7)c7ccc8nsnc8c7c56)nc4c3n2)cc1.c1ccc(-c2nc3cccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)c3c3c2ccc2nsnc23)cc1
• InChI: InChI=1S/C40H24N6S.C37H21N5S/c1-2-9-27(10-3-1)39-30-19-20-34-40(46-47-45-34)38(30)37-29(11-8-14-33(37)44-39)26-17-15-25(16-18-26)28-23-35(31-12-4-6-21-41-31)43-36(24-28)32-13-5-7-22-42-32;1-3-8-22(9-4-1)28-19-16-24-14-15-25-17-20-29(39-36(25)35(24)38-28)26-12-7-13-30-32(26)33-27(18-21-31-37(33)42-43-41-31)34(40-30)23-10-5-2-6-11-23/h1-24H;1-21H
• InChIKey: BHABQXJQWZMOGF-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 141.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.42
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 167541749) is 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2ccc3ccc4ccc(-c5cccc6nc(-c7ccccc7)c7ccc8nsnc8c7c56)nc4c3n2)cc1.c1ccc(-c2nc3cccc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)c3c3c2ccc2nsnc23)cc1.

What is the InChIKey of 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The InChIKey is BHABQXJQWZMOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6S.C37H21N5S/c1-2-9-27(10-3-1)39-30-19-20-34-40(46-47-45-34)38(30)37-29(11-8-14-33(37)44-39)26-17-15-25(16-18-26)28-23-35(31-12-4-6-21-41-31)43-36(24-28)32-13-5-7-22-42-32;1-3-8-22(9-4-1)28-19-16-24-14-15-25-17-20-29(39-36(25)35(24)38-28)26-12-7-13-30-32(26)33-27(18-21-31-37(33)42-43-41-31)34(40-30)23-10-5-2-6-11-23/h1-24H;1-21H.

What are the key properties of 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 1188.42 g/mol, XLogP of 19.40, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 167541749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).