2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine

C42H23N3OS — CID 163897656

About 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine

2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163897656) has the molecular formula C42H23N3OS and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 163897656
• Molecular Formula: C42H23N3OS
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.16
• IUPAC Name: 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1nc(-c2ccc3c(c2)oc2ccccc23)c2c(n1)sc1ccccc12
• InChI: InChI=1S/C42H23N3OS/c1-3-11-27-24(9-1)18-21-32-37(27)38-28-12-4-2-10-25(28)19-22-33(38)45(32)42-43-40(39-31-14-6-8-16-36(31)47-41(39)44-42)26-17-20-30-29-13-5-7-15-34(29)46-35(30)23-26/h1-23H
• InChIKey: QHBJHPNSGXBPDT-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine (CID 163897656) is 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1nc(-c2ccc3c(c2)oc2ccccc23)c2c(n1)sc1ccccc12.

What is the InChIKey of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is QHBJHPNSGXBPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3OS/c1-3-11-27-24(9-1)18-21-32-37(27)38-28-12-4-2-10-25(28)19-22-33(38)45(32)42-43-40(39-31-14-6-8-16-36(31)47-41(39)44-42)26-17-20-30-29-13-5-7-15-34(29)46-35(30)23-26/h1-23H.

What are the key properties of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine?

2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 617.73 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163897656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).