4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C92H58N10S2 — CID 167678679

About 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine

4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 167678679) has the molecular formula C92H58N10S2 and a molecular weight of 1367.68 g/mol. Its IUPAC name is 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 167678679
• Molecular Formula: C92H58N10S2
• Molecular Weight: 1367.68 g/mol
• Exact Mass: 1366.43
• IUPAC Name: 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: Cc1ccc(-c2cc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nsnc45)cc3)nc(-c3ccc(C)cc3)n2)cc1.c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc2)c2nsnc23)cc1
• InChI: InChI=1S/C49H29N5S.C43H29N5S/c1-2-12-34(13-3-1)46-41-28-40(47-48(54-55-53-47)45(41)39-16-8-9-17-42(39)50-46)32-20-22-33(23-21-32)43-29-44(37-24-18-30-10-4-6-14-35(30)26-37)52-49(51-43)38-25-19-31-11-5-7-15-36(31)27-38;1-26-12-16-29(17-13-26)37-25-38(46-43(45-37)32-18-14-27(2)15-19-32)30-22-20-28(21-23-30)34-24-35-39(42-41(34)47-49-48-42)33-10-6-7-11-36(33)44-40(35)31-8-4-3-5-9-31/h1-29H;3-25H,1-2H3
• InChIKey: VEVQADVWFLSBDL-UHFFFAOYSA-N
• XLogP: 23.96
• TPSA: 128.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.68
LogP ≤ 5	23.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 167678679) is 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is Cc1ccc(-c2cc(-c3ccc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5nsnc45)cc3)nc(-c3ccc(C)cc3)n2)cc1.c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc2)c2nsnc23)cc1.

What is the InChIKey of 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The InChIKey is VEVQADVWFLSBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5S.C43H29N5S/c1-2-12-34(13-3-1)46-41-28-40(47-48(54-55-53-47)45(41)39-16-8-9-17-42(39)50-46)32-20-22-33(23-21-32)43-29-44(37-24-18-30-10-4-6-14-35(30)26-37)52-49(51-43)38-25-19-31-11-5-7-15-36(31)27-38;1-26-12-16-29(17-13-26)37-25-38(46-43(45-37)32-18-14-27(2)15-19-32)30-22-20-28(21-23-30)34-24-35-39(42-41(34)47-49-48-42)33-10-6-7-11-36(33)44-40(35)31-8-4-3-5-9-31/h1-29H;3-25H,1-2H3.

What are the key properties of 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 1367.68 g/mol, XLogP of 23.96, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 167678679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).