9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene

C42H21N3OS2 — CID 163955672

About 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene

9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene (PubChem CID 163955672) has the molecular formula C42H21N3OS2 and a molecular weight of 647.78 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene.

Molecular Properties

• Compound Name: 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
• PubChem CID: 163955672
• Molecular Formula: C42H21N3OS2
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.11
• IUPAC Name: 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
• SMILES: c1cc2ccc3c4c2c(c1)oc1cccc2ccc(c4c21)n3-c1nc(-c2ccc3sc4ccccc4c3c2)c2sc3ccccc3c2n1
• InChI: InChI=1S/C42H21N3OS2/c1-3-13-32-25(9-1)27-21-24(17-20-34(27)47-32)39-41-40(26-10-2-4-14-33(26)48-41)44-42(43-39)45-28-18-15-22-7-5-11-30-35(22)37(28)38-29(45)19-16-23-8-6-12-31(46-30)36(23)38/h1-21H
• InChIKey: SDDHTPJCSWMCOE-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 43.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?

The IUPAC name of 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene (CID 163955672) is 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene.

What is the SMILES notation for 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?

The canonical SMILES for 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene is c1cc2ccc3c4c2c(c1)oc1cccc2ccc(c4c21)n3-c1nc(-c2ccc3sc4ccccc4c3c2)c2sc3ccccc3c2n1.

What is the InChIKey of 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?

The InChIKey is SDDHTPJCSWMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21N3OS2/c1-3-13-32-25(9-1)27-21-24(17-20-34(27)47-32)39-41-40(26-10-2-4-14-33(26)48-41)44-42(43-39)45-28-18-15-22-7-5-11-30-35(22)37(28)38-29(45)19-16-23-8-6-12-31(46-30)36(23)38/h1-21H.

What are the key properties of 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene?

9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene has a molecular weight of 647.78 g/mol, XLogP of 12.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene is sourced from PubChem (CID 163955672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).