6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C108H72N6S2 — CID 163985838

About 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 163985838) has the molecular formula C108H72N6S2 and a molecular weight of 1517.94 g/mol. Its IUPAC name is 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 163985838
• Molecular Formula: C108H72N6S2
• Molecular Weight: 1517.94 g/mol
• Exact Mass: 1516.53
• IUPAC Name: 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6sc6ccccc67)c6ccccc56)cc4)nc(-c4ccccc4)n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6nc7ccccc7c7c6sc6ccccc67)c5)c4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C56H37N3S.C52H35N3S/c1-56(2)46-21-11-8-18-41(46)42-29-28-37(32-47(42)56)50-33-49(58-55(59-50)36-14-4-3-5-15-36)35-26-24-34(25-27-35)38-30-31-43(40-17-7-6-16-39(38)40)53-54-52(44-19-9-12-22-48(44)57-53)45-20-10-13-23-51(45)60-54;1-52(2)42-23-9-6-20-38(42)39-27-26-36(30-43(39)52)46-31-45(54-51(55-46)32-14-4-3-5-15-32)35-18-12-16-33(28-35)34-17-13-19-37(29-34)49-50-48(40-21-7-10-24-44(40)53-49)41-22-8-11-25-47(41)56-50/h3-33H,1-2H3;3-31H,1-2H3
• InChIKey: TWFVSBXHHSFTHK-UHFFFAOYSA-N
• XLogP: 29.22
• TPSA: 77.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1517.94
LogP ≤ 5	29.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The IUPAC name of 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 163985838) is 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

What is the SMILES notation for 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The canonical SMILES for 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6sc6ccccc67)c6ccccc56)cc4)nc(-c4ccccc4)n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6nc7ccccc7c7c6sc6ccccc67)c5)c4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The InChIKey is TWFVSBXHHSFTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3S.C52H35N3S/c1-56(2)46-21-11-8-18-41(46)42-29-28-37(32-47(42)56)50-33-49(58-55(59-50)36-14-4-3-5-15-36)35-26-24-34(25-27-35)38-30-31-43(40-17-7-6-16-39(38)40)53-54-52(44-19-9-12-22-48(44)57-53)45-20-10-13-23-51(45)60-54;1-52(2)42-23-9-6-20-38(42)39-27-26-36(30-43(39)52)46-31-45(54-51(55-46)32-14-4-3-5-15-32)35-18-12-16-33(28-35)34-17-13-19-37(29-34)49-50-48(40-21-7-10-24-44(40)53-49)41-22-8-11-25-47(41)56-50/h3-33H,1-2H3;3-31H,1-2H3.

What are the key properties of 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 1517.94 g/mol, XLogP of 29.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 163985838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).