4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine

C54H37N3S — CID 130262677

About 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine

4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262677) has the molecular formula C54H37N3S and a molecular weight of 759.98 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 130262677
• Molecular Formula: C54H37N3S
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.27
• IUPAC Name: 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)nc(-c5ccc(-c6cccnc6)cc5)n4)cc3)cc21
• InChI: InChI=1S/C54H37N3S/c1-54(2)47-11-5-3-9-43(47)44-27-25-41(31-48(44)54)35-15-21-38(22-16-35)50-32-49(56-53(57-50)39-23-17-36(18-24-39)42-8-7-29-55-33-42)37-19-13-34(14-20-37)40-26-28-52-46(30-40)45-10-4-6-12-51(45)58-52/h3-33H,1-2H3
• InChIKey: FCYALWUMUPPDEK-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130262677) is 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)nc(-c5ccc(-c6cccnc6)cc5)n4)cc3)cc21.

What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is FCYALWUMUPPDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S/c1-54(2)47-11-5-3-9-43(47)44-27-25-41(31-48(44)54)35-15-21-38(22-16-35)50-32-49(56-53(57-50)39-23-17-36(18-24-39)42-8-7-29-55-33-42)37-19-13-34(14-20-37)40-26-28-52-46(30-40)45-10-4-6-12-51(45)58-52/h3-33H,1-2H3.

What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine?

4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 759.98 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).