4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine

C52H33N5OS — CID 153309394

About 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153309394) has the molecular formula C52H33N5OS and a molecular weight of 775.94 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 153309394
• Molecular Formula: C52H33N5OS
• Molecular Weight: 775.94 g/mol
• Exact Mass: 775.24
• IUPAC Name: 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4oc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)nc4c3sc3ccccc34)cc21
• InChI: InChI=1S/C52H33N5OS/c1-52(2)39-24-11-9-19-33(39)34-28-27-32(29-40(34)52)44-47-45(35-20-10-12-26-42(35)59-47)54-51(53-44)38-23-13-21-36-43-37(22-14-25-41(43)58-46(36)38)50-56-48(30-15-5-3-6-16-30)55-49(57-50)31-17-7-4-8-18-31/h3-29H,1-2H3
• InChIKey: MPXOXFOGPDHJAP-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.94
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 153309394) is 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4oc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)nc4c3sc3ccccc34)cc21.

What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is MPXOXFOGPDHJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5OS/c1-52(2)39-24-11-9-19-33(39)34-28-27-32(29-40(34)52)44-47-45(35-20-10-12-26-42(35)59-47)54-51(53-44)38-23-13-21-36-43-37(22-14-25-41(43)58-46(36)38)50-56-48(30-15-5-3-6-16-30)55-49(57-50)31-17-7-4-8-18-31/h3-29H,1-2H3.

What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 775.94 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153309394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).