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

C52H33N5S2 — CID 142519507

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

4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142519507) has the molecular formula C52H33N5S2 and a molecular weight of 792.01 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 142519507
• Molecular Formula: C52H33N5S2
• Molecular Weight: 792.01 g/mol
• Exact Mass: 791.22
• IUPAC Name: 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)sc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)nc4c3sc3ccccc34)cc21
• InChI: InChI=1S/C52H33N5S2/c1-52(2)39-21-11-9-18-34(39)35-26-24-32(28-40(35)52)45-47-46(37-19-10-12-22-41(37)59-47)54-50(53-45)33-25-27-36-43(29-33)58-42-23-13-20-38(44(36)42)51-56-48(30-14-5-3-6-15-30)55-49(57-51)31-16-7-4-8-17-31/h3-29H,1-2H3
• InChIKey: DQOUYUGQRLNGMH-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.01
LogP ≤ 5	14.04
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)dibenzothiophen-3-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)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 142519507) is 4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-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)dibenzothiophen-3-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)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)sc4cccc(-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)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is DQOUYUGQRLNGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5S2/c1-52(2)39-21-11-9-18-34(39)35-26-24-32(28-40(35)52)45-47-46(37-19-10-12-22-41(37)59-47)54-50(53-45)33-25-27-36-43(29-33)58-42-23-13-20-38(44(36)42)51-56-48(30-14-5-3-6-15-30)55-49(57-51)31-16-7-4-8-17-31/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)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 792.01 g/mol, XLogP of 14.04, 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)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142519507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).