21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C42H22N4S3 — CID 176627469

About 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627469) has the molecular formula C42H22N4S3 and a molecular weight of 678.87 g/mol. Its IUPAC name is 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627469
• Molecular Formula: C42H22N4S3
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.10
• IUPAC Name: 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6cccc7sc8ccccc8c67)c6sc7ccccc7c6n5)c4n-2c13
• InChI: InChI=1S/C42H22N4S3/c1-4-16-28-23(11-1)36-27-15-10-22-34-39(27)45(29-17-5-8-20-32(29)48-34)41(36)46(28)42-43-37-25-13-3-7-19-31(25)49-40(37)38(44-42)26-14-9-21-33-35(26)24-12-2-6-18-30(24)47-33/h1-22H
• InChIKey: KXWPOYDOFCGLGZ-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 35.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627469) is 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6cccc7sc8ccccc8c67)c6sc7ccccc7c6n5)c4n-2c13.

What is the InChIKey of 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is KXWPOYDOFCGLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4S3/c1-4-16-28-23(11-1)36-27-15-10-22-34-39(27)45(29-17-5-8-20-32(29)48-34)41(36)46(28)42-43-37-25-13-3-7-19-31(25)49-40(37)38(44-42)26-14-9-21-33-35(26)24-12-2-6-18-30(24)47-33/h1-22H.

What are the key properties of 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 678.87 g/mol, XLogP of 12.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).