4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine

C48H25N3OS2 — CID 163673281

About 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine

4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 163673281) has the molecular formula C48H25N3OS2 and a molecular weight of 723.88 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 163673281
• Molecular Formula: C48H25N3OS2
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.14
• IUPAC Name: 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3c3c4ccccc4sc3c2n1-c1nc(-c2ccc3c(c2)sc2ccccc23)c2c(n1)oc1ccccc12
• InChI: InChI=1S/C48H25N3OS2/c1-2-12-28-26(11-1)22-24-35-41(28)42-32-15-4-3-14-31(32)40-34-17-7-10-20-38(34)54-46(40)45(42)51(35)48-49-44(43-33-16-5-8-18-36(33)52-47(43)50-48)27-21-23-30-29-13-6-9-19-37(29)53-39(30)25-27/h1-25H
• InChIKey: JELDGZDCLAVEGS-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 43.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 163673281) is 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)ccc1c2c2c3ccccc3c3c4ccccc4sc3c2n1-c1nc(-c2ccc3c(c2)sc2ccccc23)c2c(n1)oc1ccccc12.

What is the InChIKey of 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is JELDGZDCLAVEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N3OS2/c1-2-12-28-26(11-1)22-24-35-41(28)42-32-15-4-3-14-31(32)40-34-17-7-10-20-38(34)54-46(40)45(42)51(35)48-49-44(43-33-16-5-8-18-36(33)52-47(43)50-48)27-21-23-30-29-13-6-9-19-37(29)53-39(30)25-27/h1-25H.

What are the key properties of 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 723.88 g/mol, XLogP of 14.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 163673281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).