5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole

C52H35N3OS — CID 166698966

About 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole

5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole (PubChem CID 166698966) has the molecular formula C52H35N3OS and a molecular weight of 749.94 g/mol. Its IUPAC name is 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
• PubChem CID: 166698966
• Molecular Formula: C52H35N3OS
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.25
• IUPAC Name: 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
• SMILES: CCC1C(c2ccccc2)=NC(c2cc(-n3c4ccccc4c4cc5ccccc5cc43)cc3c2oc2ccccc23)=NC1c1ccc2c(c1)sc1ccccc12
• InChI: InChI=1S/C52H35N3OS/c1-2-36-49(31-14-4-3-5-15-31)53-52(54-50(36)34-24-25-40-39-20-10-13-23-47(39)57-48(40)28-34)43-30-35(29-42-38-19-9-12-22-46(38)56-51(42)43)55-44-21-11-8-18-37(44)41-26-32-16-6-7-17-33(32)27-45(41)55/h3-30,36,50H,2H2,1H3
• InChIKey: BGSRIGLQECXSPO-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 42.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

The IUPAC name of 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole (CID 166698966) is 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

The canonical SMILES for 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole is CCC1C(c2ccccc2)=NC(c2cc(-n3c4ccccc4c4cc5ccccc5cc43)cc3c2oc2ccccc23)=NC1c1ccc2c(c1)sc1ccccc12.

What is the InChIKey of 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

The InChIKey is BGSRIGLQECXSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3OS/c1-2-36-49(31-14-4-3-5-15-31)53-52(54-50(36)34-24-25-40-39-20-10-13-23-47(39)57-48(40)28-34)43-30-35(29-42-38-19-9-12-22-46(38)56-51(42)43)55-44-21-11-8-18-37(44)41-26-32-16-6-7-17-33(32)27-45(41)55/h3-30,36,50H,2H2,1H3.

What are the key properties of 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole has a molecular weight of 749.94 g/mol, XLogP of 14.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-dibenzothiophen-3-yl-5-ethyl-6-phenyl-4,5-dihydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole is sourced from PubChem (CID 166698966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).