10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

C52H26N4O2S — CID 167271256

About 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (PubChem CID 167271256) has the molecular formula C52H26N4O2S and a molecular weight of 770.87 g/mol. Its IUPAC name is 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• PubChem CID: 167271256
• Molecular Formula: C52H26N4O2S
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.18
• IUPAC Name: 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• SMILES: c1ccc2c(c1)oc1cc(-c3ccc(-c4nc(-n5c6ccc7oc8ccc9c%10ccccc%10n%10c%11cccc5c%11c6c7c8c9%10)nc5sc6ccccc6c45)cc3)ccc12
• InChI: InChI=1S/C52H26N4O2S/c1-4-11-35-30(8-1)33-22-24-41-48-47-40(58-41)25-23-38-46(47)45-36(55(35)50(33)48)12-7-13-37(45)56(38)52-53-49(44-34-10-3-6-15-43(34)59-51(44)54-52)28-18-16-27(17-19-28)29-20-21-32-31-9-2-5-14-39(31)57-42(32)26-29/h1-26H
• InChIKey: MQVREKRPMGPBJI-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 61.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The IUPAC name of 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (CID 167271256) is 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

What is the SMILES notation for 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The canonical SMILES for 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is c1ccc2c(c1)oc1cc(-c3ccc(-c4nc(-n5c6ccc7oc8ccc9c%10ccccc%10n%10c%11cccc5c%11c6c7c8c9%10)nc5sc6ccccc6c45)cc3)ccc12.

What is the InChIKey of 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The InChIKey is MQVREKRPMGPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N4O2S/c1-4-11-35-30(8-1)33-22-24-41-48-47-40(58-41)25-23-38-46(47)45-36(55(35)50(33)48)12-7-13-37(45)56(38)52-53-49(44-34-10-3-6-15-43(34)59-51(44)54-52)28-18-16-27(17-19-28)29-20-21-32-31-9-2-5-14-39(31)57-42(32)26-29/h1-26H.

What are the key properties of 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene has a molecular weight of 770.87 g/mol, XLogP of 14.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 167271256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).