10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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

C46H22N4S3 — CID 167271782

About 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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 167271782) has the molecular formula C46H22N4S3 and a molecular weight of 726.91 g/mol. Its IUPAC name is 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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: 167271782
• Molecular Formula: C46H22N4S3
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.10
• IUPAC Name: 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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)sc1ccc(-c3nc(-n4c5ccc6sc7ccc8c9ccccc9n9c%10cccc4c%10c5c6c7c89)nc4sc5ccccc5c34)cc12
• InChI: InChI=1S/C46H22N4S3/c1-4-11-29-24(8-1)26-17-20-37-42-41-36(52-37)21-18-32-40(41)39-30(49(29)44(26)42)12-7-13-31(39)50(32)46-47-43(38-27-10-3-6-15-34(27)53-45(38)48-46)23-16-19-35-28(22-23)25-9-2-5-14-33(25)51-35/h1-22H
• InChIKey: ZGJVGGLNAUFRQR-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 35.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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 167271782) is 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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)sc1ccc(-c3nc(-n4c5ccc6sc7ccc8c9ccccc9n9c%10cccc4c%10c5c6c7c89)nc4sc5ccccc5c34)cc12.

What is the InChIKey of 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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 ZGJVGGLNAUFRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22N4S3/c1-4-11-29-24(8-1)26-17-20-37-42-41-36(52-37)21-18-32-40(41)39-30(49(29)44(26)42)12-7-13-31(39)50(32)46-47-43(38-27-10-3-6-15-34(27)53-45(38)48-46)23-16-19-35-28(22-23)25-9-2-5-14-33(25)51-35/h1-22H.

What are the key properties of 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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 726.91 g/mol, XLogP of 13.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-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 167271782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).