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

C113H70N10S2 — CID 167704367

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

9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (PubChem CID 167704367) has the molecular formula C113H70N10S2 and a molecular weight of 1632.01 g/mol. Its IUPAC name is 9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• PubChem CID: 167704367
• Molecular Formula: C113H70N10S2
• Molecular Weight: 1632.01 g/mol
• Exact Mass: 1630.52
• IUPAC Name: 9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)c6ccc8nsnc8c67)cc5)nc(-c5ccccc5)n4)cc3)cc21.c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6cc7ccccc7c7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)ccc3c3c2ccc2nsnc23)cc1
• InChI: InChI=1S/C57H33N5S.C56H37N5S/c1-2-12-36(13-3-1)55-47-28-29-50-56(62-63-61-50)54(47)46-27-26-37(32-52(46)58-55)34-22-24-35(25-23-34)51-33-53(48-30-38-14-4-6-16-40(38)42-18-8-10-20-44(42)48)60-57(59-51)49-31-39-15-5-7-17-41(39)43-19-9-11-21-45(43)49;1-56(2)46-16-10-9-15-42(46)43-27-25-40(31-47(43)56)34-17-21-36(22-18-34)49-33-50(59-55(58-49)39-13-7-4-8-14-39)37-23-19-35(20-24-37)41-26-28-44-51(32-41)57-53(38-11-5-3-6-12-38)45-29-30-48-54(52(44)45)61-62-60-48/h1-33H;3-33H,1-2H3
• InChIKey: YWKGIZLQSZSOQH-UHFFFAOYSA-N
• XLogP: 29.62
• TPSA: 128.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.01
LogP ≤ 5	29.62
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-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine?

The IUPAC name of 9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine (CID 167704367) is 9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine.

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

The canonical SMILES for 9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)c6ccc8nsnc8c67)cc5)nc(-c5ccccc5)n4)cc3)cc21.c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6cc7ccccc7c7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)ccc3c3c2ccc2nsnc23)cc1.

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

The InChIKey is YWKGIZLQSZSOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5S.C56H37N5S/c1-2-12-36(13-3-1)55-47-28-29-50-56(62-63-61-50)54(47)46-27-26-37(32-52(46)58-55)34-22-24-35(25-23-34)51-33-53(48-30-38-14-4-6-16-40(38)42-18-8-10-20-44(42)48)60-57(59-51)49-31-39-15-5-7-17-41(39)43-19-9-11-21-45(43)49;1-56(2)46-16-10-9-15-42(46)43-27-25-40(31-47(43)56)34-17-21-36(22-18-34)49-33-50(59-55(58-49)39-13-7-4-8-14-39)37-23-19-35(20-24-37)41-26-28-44-51(32-41)57-53(38-11-5-3-6-12-38)45-29-30-48-54(52(44)45)61-62-60-48/h1-33H;3-33H,1-2H3.

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

9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine has a molecular weight of 1632.01 g/mol, XLogP of 29.62, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 167704367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).