9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine

C88H54N10S2 — CID 167539265

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

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 167539265) has the molecular formula C88H54N10S2 and a molecular weight of 1315.60 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 167539265
• Molecular Formula: C88H54N10S2
• Molecular Weight: 1315.60 g/mol
• Exact Mass: 1314.40
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6nsnc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7nsnc7c56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C47H29N5S.C41H25N5S/c1-4-10-30(11-5-1)31-18-22-36(23-19-31)47-49-41(33-12-6-2-7-13-33)29-42(50-47)34-20-16-32(17-21-34)37-24-25-38-43(28-37)48-45(35-14-8-3-9-15-35)39-26-27-40-46(44(38)39)52-53-51-40;1-4-10-27(11-5-1)35-25-36(44-41(43-35)30-14-8-3-9-15-30)28-18-16-26(17-19-28)31-20-21-32-37(24-31)42-39(29-12-6-2-7-13-29)33-22-23-34-40(38(32)33)46-47-45-34/h1-29H;1-25H
• InChIKey: AYOREZFCHTUJQS-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 128.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.60
LogP ≤ 5	22.70
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 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 167539265) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6nsnc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccc6c(c5)nc(-c5ccccc5)c5ccc7nsnc7c56)cc4)n3)cc2)cc1.

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

The InChIKey is AYOREZFCHTUJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S.C41H25N5S/c1-4-10-30(11-5-1)31-18-22-36(23-19-31)47-49-41(33-12-6-2-7-13-33)29-42(50-47)34-20-16-32(17-21-34)37-24-25-38-43(28-37)48-45(35-14-8-3-9-15-35)39-26-27-40-46(44(38)39)52-53-51-40;1-4-10-27(11-5-1)35-25-36(44-41(43-35)30-14-8-3-9-15-30)28-18-16-26(17-19-28)31-20-21-32-37(24-31)42-39(29-12-6-2-7-13-29)33-22-23-34-40(38(32)33)46-47-45-34/h1-29H;1-25H.

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

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 1315.60 g/mol, XLogP of 22.70, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-9-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 167539265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).