2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C112H63Cl5N10O5S — CID 158997322

About 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 158997322) has the molecular formula C112H63Cl5N10O5S and a molecular weight of 1838.13 g/mol. Its IUPAC name is 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 158997322
• Molecular Formula: C112H63Cl5N10O5S
• Molecular Weight: 1838.13 g/mol
• Exact Mass: 1834.31
• IUPAC Name: 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: Clc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2oc3ccccc3c2n1.Clc1nc(-c2ccc(-c3ccccc3)cc2)c2oc3ccccc3c2n1.Clc1nc(-c2ccc3ccccc3c2)c2oc3ccccc3c2n1.Clc1nc(-c2cccc3c2sc2ccccc23)c2oc3ccccc3c2n1.Clc1nc(-c2cccc3ccccc23)c2oc3ccccc3c2n1
• InChI: InChI=1S/C28H17ClN2O.C22H11ClN2OS.C22H13ClN2O.2C20H11ClN2O/c29-28-30-25(27-26(31-28)23-13-7-8-14-24(23)32-27)22-16-20(18-9-3-1-4-10-18)15-21(17-22)19-11-5-2-6-12-19;23-22-24-18-14-7-1-3-10-16(14)26-20(18)19(25-22)15-9-5-8-13-12-6-2-4-11-17(12)27-21(13)15;23-22-24-19(21-20(25-22)17-8-4-5-9-18(17)26-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14;21-20-22-17(14-10-5-7-12-6-1-2-8-13(12)14)19-18(23-20)15-9-3-4-11-16(15)24-19;21-20-22-17(14-10-9-12-5-1-2-6-13(12)11-14)19-18(23-20)15-7-3-4-8-16(15)24-19/h1-17H;1-11H;1-13H;2*1-11H
• InChIKey: JQWYKNMQOKTXFM-UHFFFAOYSA-N
• XLogP: 33.16
• TPSA: 194.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.13
LogP ≤ 5	33.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 158997322) is 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is Clc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2oc3ccccc3c2n1.Clc1nc(-c2ccc(-c3ccccc3)cc2)c2oc3ccccc3c2n1.Clc1nc(-c2ccc3ccccc3c2)c2oc3ccccc3c2n1.Clc1nc(-c2cccc3c2sc2ccccc23)c2oc3ccccc3c2n1.Clc1nc(-c2cccc3ccccc23)c2oc3ccccc3c2n1.

What is the InChIKey of 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is JQWYKNMQOKTXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2O.C22H11ClN2OS.C22H13ClN2O.2C20H11ClN2O/c29-28-30-25(27-26(31-28)23-13-7-8-14-24(23)32-27)22-16-20(18-9-3-1-4-10-18)15-21(17-22)19-11-5-2-6-12-19;23-22-24-18-14-7-1-3-10-16(14)26-20(18)19(25-22)15-9-5-8-13-12-6-2-4-11-17(12)27-21(13)15;23-22-24-19(21-20(25-22)17-8-4-5-9-18(17)26-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14;21-20-22-17(14-10-5-7-12-6-1-2-8-13(12)14)19-18(23-20)15-9-3-4-11-16(15)24-19;21-20-22-17(14-10-9-12-5-1-2-6-13(12)11-14)19-18(23-20)15-7-3-4-8-16(15)24-19/h1-17H;1-11H;1-13H;2*1-11H.

What are the key properties of 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1838.13 g/mol, XLogP of 33.16, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 158997322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).